1-[(1S)-1-isocyanatoethyl]-4-propan-2-ylbenzene;(S)-2-methyl-N-[(1S)-1-(4-propan-2-ylphenyl)ethyl]propane-2-sulfinamide;1-(4-propan-2-ylphenyl)ethanone;[(1S)-1-(4-propan-2-ylphenyl)ethyl]azanium;propan-2-yl (2R)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate;chloride

C69H100ClN7O7S — CID 165050757

IUPAC1-[(1S)-1-isocyanatoethyl]-4-propan-2-ylbenzene;(S)-2-methyl-N-[(1S)-1-(4-propan-2-ylphenyl)ethyl]propane-2-sulfinamide;1-(4-propan-2-ylphenyl)ethanone;[(1S)-1-(4-propan-2-ylphenyl)ethyl]azanium;propan-2-yl (2R)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate;chloride
SMILESCC(=O)c1ccc(C(C)C)cc1.CC(C)OC(=O)[C@@H](Cn1cncn1)OC(=O)N[C@@H](C)c1ccc(C(C)C)cc1.CC(C)c1ccc([C@H](C)N=C=O)cc1.CC(C)c1ccc([C@H](C)N[S@@](=O)C(C)(C)C)cc1.CC(C)c1ccc([C@H](C)[NH3+])cc1.[Cl-]
InChIInChI=1S/C20H28N4O4.C15H25NOS.C12H15NO.C11H17N.C11H14O.ClH/c1-13(2)16-6-8-17(9-7-16)15(5)23-20(26)28-18(19(25)27-14(3)4)10-24-12-21-11-22-24;1-11(2)13-7-9-14(10-8-13)12(3)16-18(17)15(4,5)6;1-9(2)11-4-6-12(7-5-11)10(3)13-8-14;2*1-8(2)10-4-6-11(7-5-10)9(3)12;/h6-9,11-15,18H,10H2,1-5H3,(H,23,26);7-12,16H,1-6H3;4-7,9-10H,1-3H3;4-9H,12H2,1-3H3;4-8H,1-3H3;1H/t15-,18+;12-,18-;10-;9-;;/m0000../s1
InChIKeyLOEVNKVYMCLYAV-QVMDFPGDSA-N
MW1207.12 g/mol
LogP12.47
Rot. Bonds19

About 1-[(1S)-1-isocyanatoethyl]-4-propan-2-ylbenzene;(S)-2-methyl-N-[(1S)-1-(4-propan-2-ylphenyl)ethyl]propane-2-sulfinamide;1-(4-propan-2-ylphenyl)ethanone;[(1S)-1-(4-propan-2-ylphenyl)ethyl]azanium;propan-2-yl (2R)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate;chloride

1-[(1S)-1-isocyanatoethyl]-4-propan-2-ylbenzene;(S)-2-methyl-N-[(1S)-1-(4-propan-2-ylphenyl)ethyl]propane-2-sulfinamide;1-(4-propan-2-ylphenyl)ethanone;[(1S)-1-(4-propan-2-ylphenyl)ethyl]azanium;propan-2-yl (2R)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate;chloride (PubChem CID 165050757) has the molecular formula C69H100ClN7O7S and a molecular weight of 1207.12 g/mol. Its IUPAC name is 1-[(1S)-1-isocyanatoethyl]-4-propan-2-ylbenzene;(S)-2-methyl-N-[(1S)-1-(4-propan-2-ylphenyl)ethyl]propane-2-sulfinamide;1-(4-propan-2-ylphenyl)ethanone;[(1S)-1-(4-propan-2-ylphenyl)ethyl]azanium;propan-2-yl (2R)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate;chloride.

Molecular Properties

Compound Name1-[(1S)-1-isocyanatoethyl]-4-propan-2-ylbenzene;(S)-2-methyl-N-[(1S)-1-(4-propan-2-ylphenyl)ethyl]propane-2-sulfinamide;1-(4-propan-2-ylphenyl)ethanone;[(1S)-1-(4-propan-2-ylphenyl)ethyl]azanium;propan-2-yl (2R)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate;chloride
PubChem CID165050757
Molecular FormulaC69H100ClN7O7S
Molecular Weight1207.12 g/mol
Exact Mass1205.71
IUPAC Name1-[(1S)-1-isocyanatoethyl]-4-propan-2-ylbenzene;(S)-2-methyl-N-[(1S)-1-(4-propan-2-ylphenyl)ethyl]propane-2-sulfinamide;1-(4-propan-2-ylphenyl)ethanone;[(1S)-1-(4-propan-2-ylphenyl)ethyl]azanium;propan-2-yl (2R)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate;chloride
SMILESCC(=O)c1ccc(C(C)C)cc1.CC(C)OC(=O)[C@@H](Cn1cncn1)OC(=O)N[C@@H](C)c1ccc(C(C)C)cc1.CC(C)c1ccc([C@H](C)N=C=O)cc1.CC(C)c1ccc([C@H](C)N[S@@](=O)C(C)(C)C)cc1.CC(C)c1ccc([C@H](C)[NH3+])cc1.[Cl-]
InChIInChI=1S/C20H28N4O4.C15H25NOS.C12H15NO.C11H17N.C11H14O.ClH/c1-13(2)16-6-8-17(9-7-16)15(5)23-20(26)28-18(19(25)27-14(3)4)10-24-12-21-11-22-24;1-11(2)13-7-9-14(10-8-13)12(3)16-18(17)15(4,5)6;1-9(2)11-4-6-12(7-5-11)10(3)13-8-14;2*1-8(2)10-4-6-11(7-5-10)9(3)12;/h6-9,11-15,18H,10H2,1-5H3,(H,23,26);7-12,16H,1-6H3;4-7,9-10H,1-3H3;4-9H,12H2,1-3H3;4-8H,1-3H3;1H/t15-,18+;12-,18-;10-;9-;;/m0000../s1
InChIKeyLOEVNKVYMCLYAV-QVMDFPGDSA-N
XLogP12.47
TPSA198.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.12
LogP ≤ 512.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-[(1S)-1-isocyanatoethyl]-4-propan-2-ylbenzene;(S)-2-methyl-N-[(1S)-1-(4-propan-2-ylphenyl)ethyl]propane-2-sulfinamide;1-(4-propan-2-ylphenyl)ethanone;[(1S)-1-(4-propan-2-ylphenyl)ethyl]azanium;propan-2-yl (2R)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate;chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-isocyanatoethyl]-4-propan-2-ylbenzene;(S)-2-methyl-N-[(1S)-1-(4-propan-2-ylphenyl)ethyl]propane-2-sulfinamide;1-(4-propan-2-ylphenyl)ethanone;[(1S)-1-(4-propan-2-ylphenyl)ethyl]azanium;propan-2-yl (2R)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate;chloride?
The IUPAC name of 1-[(1S)-1-isocyanatoethyl]-4-propan-2-ylbenzene;(S)-2-methyl-N-[(1S)-1-(4-propan-2-ylphenyl)ethyl]propane-2-sulfinamide;1-(4-propan-2-ylphenyl)ethanone;[(1S)-1-(4-propan-2-ylphenyl)ethyl]azanium;propan-2-yl (2R)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate;chloride (CID 165050757) is 1-[(1S)-1-isocyanatoethyl]-4-propan-2-ylbenzene;(S)-2-methyl-N-[(1S)-1-(4-propan-2-ylphenyl)ethyl]propane-2-sulfinamide;1-(4-propan-2-ylphenyl)ethanone;[(1S)-1-(4-propan-2-ylphenyl)ethyl]azanium;propan-2-yl (2R)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate;chloride.
What is the SMILES notation for 1-[(1S)-1-isocyanatoethyl]-4-propan-2-ylbenzene;(S)-2-methyl-N-[(1S)-1-(4-propan-2-ylphenyl)ethyl]propane-2-sulfinamide;1-(4-propan-2-ylphenyl)ethanone;[(1S)-1-(4-propan-2-ylphenyl)ethyl]azanium;propan-2-yl (2R)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate;chloride?
The canonical SMILES for 1-[(1S)-1-isocyanatoethyl]-4-propan-2-ylbenzene;(S)-2-methyl-N-[(1S)-1-(4-propan-2-ylphenyl)ethyl]propane-2-sulfinamide;1-(4-propan-2-ylphenyl)ethanone;[(1S)-1-(4-propan-2-ylphenyl)ethyl]azanium;propan-2-yl (2R)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate;chloride is CC(=O)c1ccc(C(C)C)cc1.CC(C)OC(=O)[C@@H](Cn1cncn1)OC(=O)N[C@@H](C)c1ccc(C(C)C)cc1.CC(C)c1ccc([C@H](C)N=C=O)cc1.CC(C)c1ccc([C@H](C)N[S@@](=O)C(C)(C)C)cc1.CC(C)c1ccc([C@H](C)[NH3+])cc1.[Cl-].
What is the InChIKey of 1-[(1S)-1-isocyanatoethyl]-4-propan-2-ylbenzene;(S)-2-methyl-N-[(1S)-1-(4-propan-2-ylphenyl)ethyl]propane-2-sulfinamide;1-(4-propan-2-ylphenyl)ethanone;[(1S)-1-(4-propan-2-ylphenyl)ethyl]azanium;propan-2-yl (2R)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate;chloride?
The InChIKey is LOEVNKVYMCLYAV-QVMDFPGDSA-N. The full InChI is InChI=1S/C20H28N4O4.C15H25NOS.C12H15NO.C11H17N.C11H14O.ClH/c1-13(2)16-6-8-17(9-7-16)15(5)23-20(26)28-18(19(25)27-14(3)4)10-24-12-21-11-22-24;1-11(2)13-7-9-14(10-8-13)12(3)16-18(17)15(4,5)6;1-9(2)11-4-6-12(7-5-11)10(3)13-8-14;2*1-8(2)10-4-6-11(7-5-10)9(3)12;/h6-9,11-15,18H,10H2,1-5H3,(H,23,26);7-12,16H,1-6H3;4-7,9-10H,1-3H3;4-9H,12H2,1-3H3;4-8H,1-3H3;1H/t15-,18+;12-,18-;10-;9-;;/m0000../s1.
What are the key properties of 1-[(1S)-1-isocyanatoethyl]-4-propan-2-ylbenzene;(S)-2-methyl-N-[(1S)-1-(4-propan-2-ylphenyl)ethyl]propane-2-sulfinamide;1-(4-propan-2-ylphenyl)ethanone;[(1S)-1-(4-propan-2-ylphenyl)ethyl]azanium;propan-2-yl (2R)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate;chloride?
1-[(1S)-1-isocyanatoethyl]-4-propan-2-ylbenzene;(S)-2-methyl-N-[(1S)-1-(4-propan-2-ylphenyl)ethyl]propane-2-sulfinamide;1-(4-propan-2-ylphenyl)ethanone;[(1S)-1-(4-propan-2-ylphenyl)ethyl]azanium;propan-2-yl (2R)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate;chloride has a molecular weight of 1207.12 g/mol, XLogP of 12.47, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-isocyanatoethyl]-4-propan-2-ylbenzene;(S)-2-methyl-N-[(1S)-1-(4-propan-2-ylphenyl)ethyl]propane-2-sulfinamide;1-(4-propan-2-ylphenyl)ethanone;[(1S)-1-(4-propan-2-ylphenyl)ethyl]azanium;propan-2-yl (2R)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate;chloride is sourced from PubChem (CID 165050757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).