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

C17H31N3OS — CID 11946250

IUPAC1-(3-cyclopentylpropanoylamino)-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)CCC1CCCC1
InChIInChI=1S/C17H31N3OS/c1-12-6-5-9-15(13(12)2)18-17(22)20-19-16(21)11-10-14-7-3-4-8-14/h12-15H,3-11H2,1-2H3,(H,19,21)(H2,18,20,22)/t12-,13-,15+/m1/s1
InChIKeyXPRSLQKMLQWRHJ-NFAWXSAZSA-N
MW325.52 g/mol
LogP3.28
Rot. Bonds4

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

1-(3-cyclopentylpropanoylamino)-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea (PubChem CID 11946250) has the molecular formula C17H31N3OS and a molecular weight of 325.52 g/mol. Its IUPAC name is 1-(3-cyclopentylpropanoylamino)-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-(3-cyclopentylpropanoylamino)-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
PubChem CID11946250
Molecular FormulaC17H31N3OS
Molecular Weight325.52 g/mol
Exact Mass325.22
IUPAC Name1-(3-cyclopentylpropanoylamino)-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)CCC1CCCC1
InChIInChI=1S/C17H31N3OS/c1-12-6-5-9-15(13(12)2)18-17(22)20-19-16(21)11-10-14-7-3-4-8-14/h12-15H,3-11H2,1-2H3,(H,19,21)(H2,18,20,22)/t12-,13-,15+/m1/s1
InChIKeyXPRSLQKMLQWRHJ-NFAWXSAZSA-N
XLogP3.28
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 53.28
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-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946046
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-phenylpropanoylamino)thiourea
CID 11946125
1-(cyclohexanecarbonylamino)-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946131
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
CID 11946423
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 11943626
N-[3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
CID 11930420
N-[3-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
CID 11930418
1-[[2-(4-chlorophenyl)acetyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946243
1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[3-(2-methylphenoxy)propanoylamino]thiourea
CID 11945769
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-naphthalen-2-yl-4-oxobutanoyl)amino]thiourea
CID 11936488
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea
CID 7941565
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea
CID 11945802

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentylpropanoylamino)-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The IUPAC name of 1-(3-cyclopentylpropanoylamino)-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea (CID 11946250) is 1-(3-cyclopentylpropanoylamino)-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-(3-cyclopentylpropanoylamino)-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The canonical SMILES for 1-(3-cyclopentylpropanoylamino)-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)CCC1CCCC1.
What is the InChIKey of 1-(3-cyclopentylpropanoylamino)-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The InChIKey is XPRSLQKMLQWRHJ-NFAWXSAZSA-N. The full InChI is InChI=1S/C17H31N3OS/c1-12-6-5-9-15(13(12)2)18-17(22)20-19-16(21)11-10-14-7-3-4-8-14/h12-15H,3-11H2,1-2H3,(H,19,21)(H2,18,20,22)/t12-,13-,15+/m1/s1.
What are the key properties of 1-(3-cyclopentylpropanoylamino)-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
1-(3-cyclopentylpropanoylamino)-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea has a molecular weight of 325.52 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentylpropanoylamino)-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea is sourced from PubChem (CID 11946250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).