N-[(1S)-3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide

C20H30N4O2S — CID 11946157

IUPACN-[(1S)-3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide
SMILESCC(=O)N[C@@H](CC(=O)NNC(=S)N[C@@H]1CCC[C@@H](C)[C@H]1C)c1ccccc1
InChIInChI=1S/C20H30N4O2S/c1-13-8-7-11-17(14(13)2)22-20(27)24-23-19(26)12-18(21-15(3)25)16-9-5-4-6-10-16/h4-6,9-10,13-14,17-18H,7-8,11-12H2,1-3H3,(H,21,25)(H,23,26)(H2,22,24,27)/t13-,14-,17-,18+/m1/s1
InChIKeyXMKGWQCPULOACC-DTDBQYNISA-N
MW390.55 g/mol
LogP2.57
Rot. Bonds5

About N-[(1S)-3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide

N-[(1S)-3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide (PubChem CID 11946157) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is N-[(1S)-3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide
PubChem CID11946157
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC NameN-[(1S)-3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide
SMILESCC(=O)N[C@@H](CC(=O)NNC(=S)N[C@@H]1CCC[C@@H](C)[C@H]1C)c1ccccc1
InChIInChI=1S/C20H30N4O2S/c1-13-8-7-11-17(14(13)2)22-20(27)24-23-19(26)12-18(21-15(3)25)16-9-5-4-6-10-16/h4-6,9-10,13-14,17-18H,7-8,11-12H2,1-3H3,(H,21,25)(H,23,26)(H2,22,24,27)/t13-,14-,17-,18+/m1/s1
InChIKeyXMKGWQCPULOACC-DTDBQYNISA-N
XLogP2.57
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea
CID 11946242
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea
CID 11945802
N-[3-[(2,3-dimethylcyclohexyl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 56827734
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
CID 11946423
N-[(1R)-3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 124732495
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-phenylpropanoylamino)thiourea
CID 11946125
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[(2S)-2-phenylpentanoyl]amino]thiourea
CID 11946403
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[(2R)-2-phenylpentanoyl]amino]thiourea
CID 11946404
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea
CID 11945809
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-fluorophenyl)acetyl]amino]thiourea
CID 11946342
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(2-naphthalen-2-ylacetyl)amino]thiourea
CID 11945979
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-naphthalen-2-yl-4-oxobutanoyl)amino]thiourea
CID 11936488

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide?
The IUPAC name of N-[(1S)-3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide (CID 11946157) is N-[(1S)-3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide.
What is the SMILES notation for N-[(1S)-3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide?
The canonical SMILES for N-[(1S)-3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide is CC(=O)N[C@@H](CC(=O)NNC(=S)N[C@@H]1CCC[C@@H](C)[C@H]1C)c1ccccc1.
What is the InChIKey of N-[(1S)-3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide?
The InChIKey is XMKGWQCPULOACC-DTDBQYNISA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-13-8-7-11-17(14(13)2)22-20(27)24-23-19(26)12-18(21-15(3)25)16-9-5-4-6-10-16/h4-6,9-10,13-14,17-18H,7-8,11-12H2,1-3H3,(H,21,25)(H,23,26)(H2,22,24,27)/t13-,14-,17-,18+/m1/s1.
What are the key properties of N-[(1S)-3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide?
N-[(1S)-3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide has a molecular weight of 390.55 g/mol, XLogP of 2.57, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide is sourced from PubChem (CID 11946157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).