N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2,4-dimethylbenzenecarbothioamide

C19H29NOS — CID 3005503

IUPACN-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2,4-dimethylbenzenecarbothioamide
SMILESCc1ccc(C(=S)NC[C@@]2(C)C[C@H](O)CC(C)(C)C2)c(C)c1
InChIInChI=1S/C19H29NOS/c1-13-6-7-16(14(2)8-13)17(22)20-12-19(5)10-15(21)9-18(3,4)11-19/h6-8,15,21H,9-12H2,1-5H3,(H,20,22)/t15-,19+/m1/s1
InChIKeyQHRMEFPNGJEWJV-BEFAXECRSA-N
MW319.51 g/mol
LogP4.15
Rot. Bonds3

About N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2,4-dimethylbenzenecarbothioamide

N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2,4-dimethylbenzenecarbothioamide (PubChem CID 3005503) has the molecular formula C19H29NOS and a molecular weight of 319.51 g/mol. Its IUPAC name is N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2,4-dimethylbenzenecarbothioamide.

Molecular Properties

Compound NameN-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2,4-dimethylbenzenecarbothioamide
PubChem CID3005503
Molecular FormulaC19H29NOS
Molecular Weight319.51 g/mol
Exact Mass319.20
IUPAC NameN-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2,4-dimethylbenzenecarbothioamide
SMILESCc1ccc(C(=S)NC[C@@]2(C)C[C@H](O)CC(C)(C)C2)c(C)c1
InChIInChI=1S/C19H29NOS/c1-13-6-7-16(14(2)8-13)17(22)20-12-19(5)10-15(21)9-18(3,4)11-19/h6-8,15,21H,9-12H2,1-5H3,(H,20,22)/t15-,19+/m1/s1
InChIKeyQHRMEFPNGJEWJV-BEFAXECRSA-N
XLogP4.15
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.51
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2-methylbenzenecarbothioamide
CID 3005498
1-(2,5-dimethylphenyl)-3-[(1S,3R)-3-[[(2,5-dimethylphenyl)carbamothioylamino]methyl]-3,5,5-trimethylcyclohexyl]thiourea
CID 28875163
3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-3,5,5-trimethylcyclohexan-1-ol
CID 53344921
3-[[(5-bromo-2-pyridinyl)amino]methyl]-3,5,5-trimethylcyclohexan-1-ol
CID 53344799
N-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyl]-1H-indole-5-carboxamide
CID 57481108
3,3,5-trimethyl-5-[[(4-methylpyrimidin-2-yl)amino]methyl]cyclohexan-1-ol
CID 53344917
2,2,6,6-tetramethylpiperidin-4-ol;1,4-xylene
CID 159783598
[3-[[(2,6-dimethylphenoxy)carbothioylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 118643317
2-hydroxy-4-methyl-N-[(1-methylcyclopentyl)methyl]benzamide
CID 63821027
5-methyl-N-[[(1S,5R)-1,3,3-trimethyl-5-[(5-methylfuran-2-carbonyl)amino]cyclohexyl]methyl]furan-2-carboxamide
CID 40601347
N-[[5-[(2,4-difluorobenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]-2,4-difluorobenzamide
CID 4142011
2,5-dimethyl-N-[(1-methylcyclopropyl)methyl]aniline
CID 126991741

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2,4-dimethylbenzenecarbothioamide?
The IUPAC name of N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2,4-dimethylbenzenecarbothioamide (CID 3005503) is N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2,4-dimethylbenzenecarbothioamide.
What is the SMILES notation for N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2,4-dimethylbenzenecarbothioamide?
The canonical SMILES for N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2,4-dimethylbenzenecarbothioamide is Cc1ccc(C(=S)NC[C@@]2(C)C[C@H](O)CC(C)(C)C2)c(C)c1.
What is the InChIKey of N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2,4-dimethylbenzenecarbothioamide?
The InChIKey is QHRMEFPNGJEWJV-BEFAXECRSA-N. The full InChI is InChI=1S/C19H29NOS/c1-13-6-7-16(14(2)8-13)17(22)20-12-19(5)10-15(21)9-18(3,4)11-19/h6-8,15,21H,9-12H2,1-5H3,(H,20,22)/t15-,19+/m1/s1.
What are the key properties of N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2,4-dimethylbenzenecarbothioamide?
N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2,4-dimethylbenzenecarbothioamide has a molecular weight of 319.51 g/mol, XLogP of 4.15, 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]-2,4-dimethylbenzenecarbothioamide is sourced from PubChem (CID 3005503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).