1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[(2R)-2-phenylpentanoyl]amino]thiourea

C20H31N3OS — CID 11946404

IUPAC1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[(2R)-2-phenylpentanoyl]amino]thiourea
SMILESCCC[C@@H](C(=O)NNC(=S)N[C@H]1CCC[C@H](C)[C@@H]1C)c1ccccc1
InChIInChI=1S/C20H31N3OS/c1-4-9-17(16-11-6-5-7-12-16)19(24)22-23-20(25)21-18-13-8-10-14(2)15(18)3/h5-7,11-12,14-15,17-18H,4,8-10,13H2,1-3H3,(H,22,24)(H2,21,23,25)/t14-,15-,17+,18-/m0/s1
InChIKeySUQLSKCCBCLRDF-ONIAQPFYSA-N
MW361.56 g/mol
LogP3.89
Rot. Bonds5

About 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[(2R)-2-phenylpentanoyl]amino]thiourea

1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[(2R)-2-phenylpentanoyl]amino]thiourea (PubChem CID 11946404) has the molecular formula C20H31N3OS and a molecular weight of 361.56 g/mol. Its IUPAC name is 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[(2R)-2-phenylpentanoyl]amino]thiourea.

Molecular Properties

Compound Name1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[(2R)-2-phenylpentanoyl]amino]thiourea
PubChem CID11946404
Molecular FormulaC20H31N3OS
Molecular Weight361.56 g/mol
Exact Mass361.22
IUPAC Name1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[(2R)-2-phenylpentanoyl]amino]thiourea
SMILESCCC[C@@H](C(=O)NNC(=S)N[C@H]1CCC[C@H](C)[C@@H]1C)c1ccccc1
InChIInChI=1S/C20H31N3OS/c1-4-9-17(16-11-6-5-7-12-16)19(24)22-23-20(25)21-18-13-8-10-14(2)15(18)3/h5-7,11-12,14-15,17-18H,4,8-10,13H2,1-3H3,(H,22,24)(H2,21,23,25)/t14-,15-,17+,18-/m0/s1
InChIKeySUQLSKCCBCLRDF-ONIAQPFYSA-N
XLogP3.89
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[(2S)-2-phenylpentanoyl]amino]thiourea
CID 11946403
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea
CID 11946242
N-[(1S)-3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide
CID 11946157
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea
CID 11945802
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-phenylpropanoylamino)thiourea
CID 11946125
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
CID 11946423
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-fluorophenyl)acetyl]amino]thiourea
CID 11946342
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-phenylsulfanylethylcarbamothioylamino)thiourea
CID 11936534
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 11943626
N-(3-methylpiperidin-4-yl)-2-phenylpentanamide
CID 120556814
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea
CID 11946189

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[(2R)-2-phenylpentanoyl]amino]thiourea?
The IUPAC name of 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[(2R)-2-phenylpentanoyl]amino]thiourea (CID 11946404) is 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[(2R)-2-phenylpentanoyl]amino]thiourea.
What is the SMILES notation for 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[(2R)-2-phenylpentanoyl]amino]thiourea?
The canonical SMILES for 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[(2R)-2-phenylpentanoyl]amino]thiourea is CCC[C@@H](C(=O)NNC(=S)N[C@H]1CCC[C@H](C)[C@@H]1C)c1ccccc1.
What is the InChIKey of 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[(2R)-2-phenylpentanoyl]amino]thiourea?
The InChIKey is SUQLSKCCBCLRDF-ONIAQPFYSA-N. The full InChI is InChI=1S/C20H31N3OS/c1-4-9-17(16-11-6-5-7-12-16)19(24)22-23-20(25)21-18-13-8-10-14(2)15(18)3/h5-7,11-12,14-15,17-18H,4,8-10,13H2,1-3H3,(H,22,24)(H2,21,23,25)/t14-,15-,17+,18-/m0/s1.
What are the key properties of 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[(2R)-2-phenylpentanoyl]amino]thiourea?
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[(2R)-2-phenylpentanoyl]amino]thiourea has a molecular weight of 361.56 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[(2R)-2-phenylpentanoyl]amino]thiourea is sourced from PubChem (CID 11946404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).