1-(2,5-dimethylphenyl)-3-[(1S,3R)-3-[[(2,5-dimethylphenyl)carbamothioylamino]methyl]-3,5,5-trimethylcyclohexyl]thiourea

C28H40N4S2 — CID 28875163

IUPAC1-(2,5-dimethylphenyl)-3-[(1S,3R)-3-[[(2,5-dimethylphenyl)carbamothioylamino]methyl]-3,5,5-trimethylcyclohexyl]thiourea
SMILESCc1ccc(C)c(NC(=S)NC[C@@]2(C)C[C@@H](NC(=S)Nc3cc(C)ccc3C)CC(C)(C)C2)c1
InChIInChI=1S/C28H40N4S2/c1-18-8-10-20(3)23(12-18)31-25(33)29-17-28(7)15-22(14-27(5,6)16-28)30-26(34)32-24-13-19(2)9-11-21(24)4/h8-13,22H,14-17H2,1-7H3,(H2,29,31,33)(H2,30,32,34)/t22-,28-/m0/s1
InChIKeyRSCWKCRBPYFOID-DWACAAAGSA-N
MW496.79 g/mol
LogP6.78
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-3-[(1S,3R)-3-[[(2,5-dimethylphenyl)carbamothioylamino]methyl]-3,5,5-trimethylcyclohexyl]thiourea

1-(2,5-dimethylphenyl)-3-[(1S,3R)-3-[[(2,5-dimethylphenyl)carbamothioylamino]methyl]-3,5,5-trimethylcyclohexyl]thiourea (PubChem CID 28875163) has the molecular formula C28H40N4S2 and a molecular weight of 496.79 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[(1S,3R)-3-[[(2,5-dimethylphenyl)carbamothioylamino]methyl]-3,5,5-trimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[(1S,3R)-3-[[(2,5-dimethylphenyl)carbamothioylamino]methyl]-3,5,5-trimethylcyclohexyl]thiourea
PubChem CID28875163
Molecular FormulaC28H40N4S2
Molecular Weight496.79 g/mol
Exact Mass496.27
IUPAC Name1-(2,5-dimethylphenyl)-3-[(1S,3R)-3-[[(2,5-dimethylphenyl)carbamothioylamino]methyl]-3,5,5-trimethylcyclohexyl]thiourea
SMILESCc1ccc(C)c(NC(=S)NC[C@@]2(C)C[C@@H](NC(=S)Nc3cc(C)ccc3C)CC(C)(C)C2)c1
InChIInChI=1S/C28H40N4S2/c1-18-8-10-20(3)23(12-18)31-25(33)29-17-28(7)15-22(14-27(5,6)16-28)30-26(34)32-24-13-19(2)9-11-21(24)4/h8-13,22H,14-17H2,1-7H3,(H2,29,31,33)(H2,30,32,34)/t22-,28-/m0/s1
InChIKeyRSCWKCRBPYFOID-DWACAAAGSA-N
XLogP6.78
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.79
LogP ≤ 56.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethylphenyl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]thiourea
CID 6924822
1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea
CID 19650520
N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2,4-dimethylbenzenecarbothioamide
CID 3005503
5-methyl-N-[[(1S,5R)-1,3,3-trimethyl-5-[(5-methylfuran-2-carbonyl)amino]cyclohexyl]methyl]furan-2-carboxamide
CID 40601347
1-(2,2-diethoxyethyl)-3-(2,5-dimethylphenyl)thiourea
CID 4845404
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea
CID 125044954
1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,5-dimethylphenyl)thiourea
CID 51684782
[3-[[(2,6-dimethylphenoxy)carbothioylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 118643317
1-(2,5-dimethylphenyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
CID 43077031
2,5-dimethyl-N-[(1-methylcyclopropyl)methyl]aniline
CID 126991741
1-(2,4-dimethylphenyl)-3-(4-hydroxycyclohexyl)thiourea
CID 23932184
3-fluoro-N-[[(1R,5S)-5-[(3-fluorobenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]benzamide
CID 7427818

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[(1S,3R)-3-[[(2,5-dimethylphenyl)carbamothioylamino]methyl]-3,5,5-trimethylcyclohexyl]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[(1S,3R)-3-[[(2,5-dimethylphenyl)carbamothioylamino]methyl]-3,5,5-trimethylcyclohexyl]thiourea (CID 28875163) is 1-(2,5-dimethylphenyl)-3-[(1S,3R)-3-[[(2,5-dimethylphenyl)carbamothioylamino]methyl]-3,5,5-trimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[(1S,3R)-3-[[(2,5-dimethylphenyl)carbamothioylamino]methyl]-3,5,5-trimethylcyclohexyl]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[(1S,3R)-3-[[(2,5-dimethylphenyl)carbamothioylamino]methyl]-3,5,5-trimethylcyclohexyl]thiourea is Cc1ccc(C)c(NC(=S)NC[C@@]2(C)C[C@@H](NC(=S)Nc3cc(C)ccc3C)CC(C)(C)C2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[(1S,3R)-3-[[(2,5-dimethylphenyl)carbamothioylamino]methyl]-3,5,5-trimethylcyclohexyl]thiourea?
The InChIKey is RSCWKCRBPYFOID-DWACAAAGSA-N. The full InChI is InChI=1S/C28H40N4S2/c1-18-8-10-20(3)23(12-18)31-25(33)29-17-28(7)15-22(14-27(5,6)16-28)30-26(34)32-24-13-19(2)9-11-21(24)4/h8-13,22H,14-17H2,1-7H3,(H2,29,31,33)(H2,30,32,34)/t22-,28-/m0/s1.
What are the key properties of 1-(2,5-dimethylphenyl)-3-[(1S,3R)-3-[[(2,5-dimethylphenyl)carbamothioylamino]methyl]-3,5,5-trimethylcyclohexyl]thiourea?
1-(2,5-dimethylphenyl)-3-[(1S,3R)-3-[[(2,5-dimethylphenyl)carbamothioylamino]methyl]-3,5,5-trimethylcyclohexyl]thiourea has a molecular weight of 496.79 g/mol, XLogP of 6.78, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[(1S,3R)-3-[[(2,5-dimethylphenyl)carbamothioylamino]methyl]-3,5,5-trimethylcyclohexyl]thiourea is sourced from PubChem (CID 28875163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).