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

C18H28N2S — CID 6924822

IUPAC1-(2,5-dimethylphenyl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]thiourea
SMILESCc1ccc(C)c(NC(=S)N[C@@H]2C[C@H](C)CC(C)(C)C2)c1
InChIInChI=1S/C18H28N2S/c1-12-6-7-14(3)16(9-12)20-17(21)19-15-8-13(2)10-18(4,5)11-15/h6-7,9,13,15H,8,10-11H2,1-5H3,(H2,19,20,21)/t13-,15+/m0/s1
InChIKeyZIPPNSGMFJLGCD-DZGCQCFKSA-N
MW304.50 g/mol
LogP4.80
Rot. Bonds2

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

1-(2,5-dimethylphenyl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]thiourea (PubChem CID 6924822) has the molecular formula C18H28N2S and a molecular weight of 304.50 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]thiourea
PubChem CID6924822
Molecular FormulaC18H28N2S
Molecular Weight304.50 g/mol
Exact Mass304.20
IUPAC Name1-(2,5-dimethylphenyl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]thiourea
SMILESCc1ccc(C)c(NC(=S)N[C@@H]2C[C@H](C)CC(C)(C)C2)c1
InChIInChI=1S/C18H28N2S/c1-12-6-7-14(3)16(9-12)20-17(21)19-15-8-13(2)10-18(4,5)11-15/h6-7,9,13,15H,8,10-11H2,1-5H3,(H2,19,20,21)/t13-,15+/m0/s1
InChIKeyZIPPNSGMFJLGCD-DZGCQCFKSA-N
XLogP4.80
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-3-[(1S,3R)-3-[[(2,5-dimethylphenyl)carbamothioylamino]methyl]-3,5,5-trimethylcyclohexyl]thiourea
CID 28875163
1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea
CID 19650520
1-(2,3-dichlorophenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 19652642
1-(2,5-dimethoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 19652654
1-[(4-methylphenyl)methyl]-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 19652677
1-(3,4-dimethoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 19652652
1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,5-dimethylphenyl)thiourea
CID 51684782
N-[4-methyl-3-[(3,3,5-trimethylcyclohexyl)amino]phenyl]acetamide
CID 43739606
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea
CID 125044954
1-(2,4-dimethylphenyl)-3-[(3,3,5-trimethylcyclohexylidene)amino]thiourea
CID 5012931
1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]phenyl]urea
CID 27235182
1-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethylphenyl)thiourea
CID 8614549

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]thiourea (CID 6924822) is 1-(2,5-dimethylphenyl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]thiourea is Cc1ccc(C)c(NC(=S)N[C@@H]2C[C@H](C)CC(C)(C)C2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]thiourea?
The InChIKey is ZIPPNSGMFJLGCD-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H28N2S/c1-12-6-7-14(3)16(9-12)20-17(21)19-15-8-13(2)10-18(4,5)11-15/h6-7,9,13,15H,8,10-11H2,1-5H3,(H2,19,20,21)/t13-,15+/m0/s1.
What are the key properties of 1-(2,5-dimethylphenyl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]thiourea?
1-(2,5-dimethylphenyl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]thiourea has a molecular weight of 304.50 g/mol, XLogP of 4.80, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]thiourea is sourced from PubChem (CID 6924822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).