N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2-methylbenzenecarbothioamide

C18H27NOS — CID 3005498

IUPACN-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2-methylbenzenecarbothioamide
SMILESCc1ccccc1C(=S)NC[C@@]1(C)C[C@H](O)CC(C)(C)C1
InChIInChI=1S/C18H27NOS/c1-13-7-5-6-8-15(13)16(21)19-12-18(4)10-14(20)9-17(2,3)11-18/h5-8,14,20H,9-12H2,1-4H3,(H,19,21)/t14-,18+/m1/s1
InChIKeySFYGXVFIWZJQCK-KDOFPFPSSA-N
MW305.49 g/mol
LogP3.84
Rot. Bonds3

About N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2-methylbenzenecarbothioamide

N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2-methylbenzenecarbothioamide (PubChem CID 3005498) has the molecular formula C18H27NOS and a molecular weight of 305.49 g/mol. Its IUPAC name is N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound NameN-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2-methylbenzenecarbothioamide
PubChem CID3005498
Molecular FormulaC18H27NOS
Molecular Weight305.49 g/mol
Exact Mass305.18
IUPAC NameN-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2-methylbenzenecarbothioamide
SMILESCc1ccccc1C(=S)NC[C@@]1(C)C[C@H](O)CC(C)(C)C1
InChIInChI=1S/C18H27NOS/c1-13-7-5-6-8-15(13)16(21)19-12-18(4)10-14(20)9-17(2,3)11-18/h5-8,14,20H,9-12H2,1-4H3,(H,19,21)/t14-,18+/m1/s1
InChIKeySFYGXVFIWZJQCK-KDOFPFPSSA-N
XLogP3.84
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2-methylbenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2-methylbenzenecarbothioamide?
The IUPAC name of N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2-methylbenzenecarbothioamide (CID 3005498) is N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2-methylbenzenecarbothioamide.
What is the SMILES notation for N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2-methylbenzenecarbothioamide?
The canonical SMILES for N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2-methylbenzenecarbothioamide is Cc1ccccc1C(=S)NC[C@@]1(C)C[C@H](O)CC(C)(C)C1.
What is the InChIKey of N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2-methylbenzenecarbothioamide?
The InChIKey is SFYGXVFIWZJQCK-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H27NOS/c1-13-7-5-6-8-15(13)16(21)19-12-18(4)10-14(20)9-17(2,3)11-18/h5-8,14,20H,9-12H2,1-4H3,(H,19,21)/t14-,18+/m1/s1.
What are the key properties of N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2-methylbenzenecarbothioamide?
N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2-methylbenzenecarbothioamide has a molecular weight of 305.49 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 3005498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).