1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)carbamothioylamino]thiourea

C17H26N4S2 — CID 11930864

IUPAC1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)carbamothioylamino]thiourea
SMILESCc1ccc(NC(=S)NNC(=S)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1
InChIInChI=1S/C17H26N4S2/c1-11-7-9-14(10-8-11)18-16(22)20-21-17(23)19-15-6-4-5-12(2)13(15)3/h7-10,12-13,15H,4-6H2,1-3H3,(H2,18,20,22)(H2,19,21,23)/t12-,13-,15-/m0/s1
InChIKeyLBUKMLRCZDCTHW-YDHLFZDLSA-N
MW350.56 g/mol
LogP3.49
Rot. Bonds2

About 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)carbamothioylamino]thiourea

1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)carbamothioylamino]thiourea (PubChem CID 11930864) has the molecular formula C17H26N4S2 and a molecular weight of 350.56 g/mol. Its IUPAC name is 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)carbamothioylamino]thiourea
PubChem CID11930864
Molecular FormulaC17H26N4S2
Molecular Weight350.56 g/mol
Exact Mass350.16
IUPAC Name1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)carbamothioylamino]thiourea
SMILESCc1ccc(NC(=S)NNC(=S)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1
InChIInChI=1S/C17H26N4S2/c1-11-7-9-14(10-8-11)18-16(22)20-21-17(23)19-15-6-4-5-12(2)13(15)3/h7-10,12-13,15H,4-6H2,1-3H3,(H2,18,20,22)(H2,19,21,23)/t12-,13-,15-/m0/s1
InChIKeyLBUKMLRCZDCTHW-YDHLFZDLSA-N
XLogP3.49
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.56
LogP ≤ 53.49
H-Bond Donors ≤ 54
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-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)thiourea
CID 11922926
1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-(3,5-dimethylphenyl)thiourea
CID 11914923
1-[(1S)-cyclohex-2-en-1-yl]-3-[(4-methylphenyl)carbamothioylamino]thiourea
CID 7283752
2-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 11945937
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(2-methylphenyl)thiourea
CID 8615929
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea
CID 11946465
1-(2,4-dimethylphenyl)-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
CID 8617074
1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]thiourea
CID 11937310
N-[4-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]phenyl]acetamide
CID 6599147
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-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea
CID 11946242

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)carbamothioylamino]thiourea?
The IUPAC name of 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)carbamothioylamino]thiourea (CID 11930864) is 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)carbamothioylamino]thiourea.
What is the SMILES notation for 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)carbamothioylamino]thiourea?
The canonical SMILES for 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)carbamothioylamino]thiourea is Cc1ccc(NC(=S)NNC(=S)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1.
What is the InChIKey of 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)carbamothioylamino]thiourea?
The InChIKey is LBUKMLRCZDCTHW-YDHLFZDLSA-N. The full InChI is InChI=1S/C17H26N4S2/c1-11-7-9-14(10-8-11)18-16(22)20-21-17(23)19-15-6-4-5-12(2)13(15)3/h7-10,12-13,15H,4-6H2,1-3H3,(H2,18,20,22)(H2,19,21,23)/t12-,13-,15-/m0/s1.
What are the key properties of 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)carbamothioylamino]thiourea?
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)carbamothioylamino]thiourea has a molecular weight of 350.56 g/mol, XLogP of 3.49, 2 rotatable bonds, 4 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-[(4-methylphenyl)carbamothioylamino]thiourea is sourced from PubChem (CID 11930864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).