[1-[carbamothioyl-[(1S)-1-(4-nitrophenyl)ethyl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate

C23H29N3O4S — CID 87874193

IUPAC[1-[carbamothioyl-[(1S)-1-(4-nitrophenyl)ethyl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate
SMILESC[C@@H](c1ccc([N+](=O)[O-])cc1)N(C(N)=S)C(CCc1ccccc1)OC(=O)C(C)(C)C
InChIInChI=1S/C23H29N3O4S/c1-16(18-11-13-19(14-12-18)26(28)29)25(22(24)31)20(30-21(27)23(2,3)4)15-10-17-8-6-5-7-9-17/h5-9,11-14,16,20H,10,15H2,1-4H3,(H2,24,31)/t16-,20?/m0/s1
InChIKeyOSZPDRJUHYUBSO-DJZRFWRSSA-N
MW443.57 g/mol
LogP4.75
Rot. Bonds8

About [1-[carbamothioyl-[(1S)-1-(4-nitrophenyl)ethyl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate

[1-[carbamothioyl-[(1S)-1-(4-nitrophenyl)ethyl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate (PubChem CID 87874193) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is [1-[carbamothioyl-[(1S)-1-(4-nitrophenyl)ethyl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-[carbamothioyl-[(1S)-1-(4-nitrophenyl)ethyl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate
PubChem CID87874193
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name[1-[carbamothioyl-[(1S)-1-(4-nitrophenyl)ethyl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate
SMILESC[C@@H](c1ccc([N+](=O)[O-])cc1)N(C(N)=S)C(CCc1ccccc1)OC(=O)C(C)(C)C
InChIInChI=1S/C23H29N3O4S/c1-16(18-11-13-19(14-12-18)26(28)29)25(22(24)31)20(30-21(27)23(2,3)4)15-10-17-8-6-5-7-9-17/h5-9,11-14,16,20H,10,15H2,1-4H3,(H2,24,31)/t16-,20?/m0/s1
InChIKeyOSZPDRJUHYUBSO-DJZRFWRSSA-N
XLogP4.75
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[1-[carbamothioyl-[(1R)-1-(4-nitrophenyl)ethyl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate
CID 87874356
1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
[3-benzyl-2-methyl-5-(4-nitrophenyl)pentan-2-yl] carbamate
CID 174676558
2-(4-nitrophenoxy)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2632338
N-[1-(4-nitrophenyl)ethyl]-3-phenylpropan-1-amine
CID 43297352
(1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one
CID 101419386
tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate
CID 14951025
2-acetyloxy-4-(4-nitrophenyl)butanoic acid
CID 21286801
2,2-bis(4-nitrophenyl)-N-(1-phenylpropan-2-yl)acetamide
CID 3104542
2-amino-N-[2-(4-nitrophenyl)ethyl]-2-phenylacetamide
CID 174361178
2-(dimethylamino)-2-(4-nitrophenyl)ethanethioamide
CID 84749796
propan-2-yl 2-(4-nitrophenyl)butanoate
CID 70365783

Frequently Asked Questions

What is the IUPAC name of [1-[carbamothioyl-[(1S)-1-(4-nitrophenyl)ethyl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate?
The IUPAC name of [1-[carbamothioyl-[(1S)-1-(4-nitrophenyl)ethyl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate (CID 87874193) is [1-[carbamothioyl-[(1S)-1-(4-nitrophenyl)ethyl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-[carbamothioyl-[(1S)-1-(4-nitrophenyl)ethyl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-[carbamothioyl-[(1S)-1-(4-nitrophenyl)ethyl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate is C[C@@H](c1ccc([N+](=O)[O-])cc1)N(C(N)=S)C(CCc1ccccc1)OC(=O)C(C)(C)C.
What is the InChIKey of [1-[carbamothioyl-[(1S)-1-(4-nitrophenyl)ethyl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate?
The InChIKey is OSZPDRJUHYUBSO-DJZRFWRSSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-16(18-11-13-19(14-12-18)26(28)29)25(22(24)31)20(30-21(27)23(2,3)4)15-10-17-8-6-5-7-9-17/h5-9,11-14,16,20H,10,15H2,1-4H3,(H2,24,31)/t16-,20?/m0/s1.
What are the key properties of [1-[carbamothioyl-[(1S)-1-(4-nitrophenyl)ethyl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate?
[1-[carbamothioyl-[(1S)-1-(4-nitrophenyl)ethyl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate has a molecular weight of 443.57 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[carbamothioyl-[(1S)-1-(4-nitrophenyl)ethyl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 87874193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).