N-[(R)-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]benzenecarbothioamide

C21H25NOS — CID 11645799

IUPACN-[(R)-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]benzenecarbothioamide
SMILESC[C@@]1(O)CCCC[C@H]1[C@@H](NC(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NOS/c1-21(23)15-9-8-14-18(21)19(16-10-4-2-5-11-16)22-20(24)17-12-6-3-7-13-17/h2-7,10-13,18-19,23H,8-9,14-15H2,1H3,(H,22,24)/t18-,19-,21+/m0/s1
InChIKeyOIXXHFFFTYGDFQ-IRFCIJBXSA-N
MW339.50 g/mol
LogP4.63
Rot. Bonds4

About N-[(R)-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]benzenecarbothioamide

N-[(R)-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]benzenecarbothioamide (PubChem CID 11645799) has the molecular formula C21H25NOS and a molecular weight of 339.50 g/mol. Its IUPAC name is N-[(R)-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]benzenecarbothioamide.

Molecular Properties

Compound NameN-[(R)-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]benzenecarbothioamide
PubChem CID11645799
Molecular FormulaC21H25NOS
Molecular Weight339.50 g/mol
Exact Mass339.17
IUPAC NameN-[(R)-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]benzenecarbothioamide
SMILESC[C@@]1(O)CCCC[C@H]1[C@@H](NC(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NOS/c1-21(23)15-9-8-14-18(21)19(16-10-4-2-5-11-16)22-20(24)17-12-6-3-7-13-17/h2-7,10-13,18-19,23H,8-9,14-15H2,1H3,(H,22,24)/t18-,19-,21+/m0/s1
InChIKeyOIXXHFFFTYGDFQ-IRFCIJBXSA-N
XLogP4.63
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]benzenecarbothioamide?
The IUPAC name of N-[(R)-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]benzenecarbothioamide (CID 11645799) is N-[(R)-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]benzenecarbothioamide.
What is the SMILES notation for N-[(R)-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]benzenecarbothioamide?
The canonical SMILES for N-[(R)-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]benzenecarbothioamide is C[C@@]1(O)CCCC[C@H]1[C@@H](NC(=S)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(R)-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]benzenecarbothioamide?
The InChIKey is OIXXHFFFTYGDFQ-IRFCIJBXSA-N. The full InChI is InChI=1S/C21H25NOS/c1-21(23)15-9-8-14-18(21)19(16-10-4-2-5-11-16)22-20(24)17-12-6-3-7-13-17/h2-7,10-13,18-19,23H,8-9,14-15H2,1H3,(H,22,24)/t18-,19-,21+/m0/s1.
What are the key properties of N-[(R)-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]benzenecarbothioamide?
N-[(R)-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]benzenecarbothioamide has a molecular weight of 339.50 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-phenylmethyl]benzenecarbothioamide is sourced from PubChem (CID 11645799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).