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

C16H29N3OS — CID 11946131

IUPAC1-(cyclohexanecarbonylamino)-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=S)NNC(=O)C1CCCCC1
InChIInChI=1S/C16H29N3OS/c1-11-7-6-10-14(12(11)2)17-16(21)19-18-15(20)13-8-4-3-5-9-13/h11-14H,3-10H2,1-2H3,(H,18,20)(H2,17,19,21)/t11-,12-,14-/m1/s1
InChIKeyBAZMFDZRSHVWJN-YRGRVCCFSA-N
MW311.50 g/mol
LogP2.89
Rot. Bonds2

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

1-(cyclohexanecarbonylamino)-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea (PubChem CID 11946131) has the molecular formula C16H29N3OS and a molecular weight of 311.50 g/mol. Its IUPAC name is 1-(cyclohexanecarbonylamino)-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-(cyclohexanecarbonylamino)-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
PubChem CID11946131
Molecular FormulaC16H29N3OS
Molecular Weight311.50 g/mol
Exact Mass311.20
IUPAC Name1-(cyclohexanecarbonylamino)-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=S)NNC(=O)C1CCCCC1
InChIInChI=1S/C16H29N3OS/c1-11-7-6-10-14(12(11)2)17-16(21)19-18-15(20)13-8-4-3-5-9-13/h11-14H,3-10H2,1-2H3,(H,18,20)(H2,17,19,21)/t11-,12-,14-/m1/s1
InChIKeyBAZMFDZRSHVWJN-YRGRVCCFSA-N
XLogP2.89
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 52.89
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

N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]cyclopropanecarboxamide
CID 7858471
1-(3-cyclopentylpropanoylamino)-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946250
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]thiourea
CID 11927458
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]thiourea
CID 11927456
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea
CID 7941565
1-cyclohexyl-3-(cyclopropanecarbonylamino)thiourea
CID 24644179
N-[1-[(2,3-dimethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 3501377
1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946080
methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate
CID 11946360
1-(cyclobutanecarbonylamino)-3-cyclopropylthiourea
CID 30002190
1-butyl-3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea
CID 8789396
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea
CID 11946242

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexanecarbonylamino)-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The IUPAC name of 1-(cyclohexanecarbonylamino)-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea (CID 11946131) is 1-(cyclohexanecarbonylamino)-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-(cyclohexanecarbonylamino)-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The canonical SMILES for 1-(cyclohexanecarbonylamino)-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea is C[C@@H]1[C@H](C)CCC[C@H]1NC(=S)NNC(=O)C1CCCCC1.
What is the InChIKey of 1-(cyclohexanecarbonylamino)-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The InChIKey is BAZMFDZRSHVWJN-YRGRVCCFSA-N. The full InChI is InChI=1S/C16H29N3OS/c1-11-7-6-10-14(12(11)2)17-16(21)19-18-15(20)13-8-4-3-5-9-13/h11-14H,3-10H2,1-2H3,(H,18,20)(H2,17,19,21)/t11-,12-,14-/m1/s1.
What are the key properties of 1-(cyclohexanecarbonylamino)-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
1-(cyclohexanecarbonylamino)-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea has a molecular weight of 311.50 g/mol, XLogP of 2.89, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexanecarbonylamino)-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea is sourced from PubChem (CID 11946131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).