1-(2,4-dimethylphenyl)-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea

C17H26N4S2 — CID 8617074

IUPAC1-(2,4-dimethylphenyl)-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
SMILESCc1ccc(NC(=S)NNC(=S)N[C@H]2CCCC[C@H]2C)c(C)c1
InChIInChI=1S/C17H26N4S2/c1-11-8-9-15(13(3)10-11)19-17(23)21-20-16(22)18-14-7-5-4-6-12(14)2/h8-10,12,14H,4-7H2,1-3H3,(H2,18,20,22)(H2,19,21,23)/t12-,14+/m1/s1
InChIKeyCJUKCUPZCFBXGW-OCCSQVGLSA-N
MW350.56 g/mol
LogP3.55
Rot. Bonds2

About 1-(2,4-dimethylphenyl)-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea

1-(2,4-dimethylphenyl)-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea (PubChem CID 8617074) has the molecular formula C17H26N4S2 and a molecular weight of 350.56 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
PubChem CID8617074
Molecular FormulaC17H26N4S2
Molecular Weight350.56 g/mol
Exact Mass350.16
IUPAC Name1-(2,4-dimethylphenyl)-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
SMILESCc1ccc(NC(=S)NNC(=S)N[C@H]2CCCC[C@H]2C)c(C)c1
InChIInChI=1S/C17H26N4S2/c1-11-8-9-15(13(3)10-11)19-17(23)21-20-16(22)18-14-7-5-4-6-12(14)2/h8-10,12,14H,4-7H2,1-3H3,(H2,18,20,22)(H2,19,21,23)/t12-,14+/m1/s1
InChIKeyCJUKCUPZCFBXGW-OCCSQVGLSA-N
XLogP3.55
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 ≤ 53.55
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-(2,4-dimethylphenyl)-3-(2-methylcyclohexyl)urea
CID 17265372
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dimethylphenyl)carbamothioylamino]thiourea
CID 11888736
1-(2,4-difluorophenyl)-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
CID 8654321
1-(3,5-dimethylphenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8616309
1-(3,5-dimethylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8616302
1-(cyclopropanecarbonylamino)-3-(2,4-dimethylphenyl)thiourea
CID 4282829
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4-dimethylphenyl)thiourea
CID 100592921
1-(4,5-dimethoxy-2-methylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8660196
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)carbamothioylamino]thiourea
CID 11930864
1-(2,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea
CID 4020555
methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate
CID 8659762
2-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 11930832

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea (CID 8617074) is 1-(2,4-dimethylphenyl)-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea is Cc1ccc(NC(=S)NNC(=S)N[C@H]2CCCC[C@H]2C)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea?
The InChIKey is CJUKCUPZCFBXGW-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H26N4S2/c1-11-8-9-15(13(3)10-11)19-17(23)21-20-16(22)18-14-7-5-4-6-12(14)2/h8-10,12,14H,4-7H2,1-3H3,(H2,18,20,22)(H2,19,21,23)/t12-,14+/m1/s1.
What are the key properties of 1-(2,4-dimethylphenyl)-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea?
1-(2,4-dimethylphenyl)-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea has a molecular weight of 350.56 g/mol, XLogP of 3.55, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea is sourced from PubChem (CID 8617074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).