N-[(1R,2S,3S)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide;N-[(1S,2R,3R)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide

C36H42N2O2S2 — CID 139089522

IUPACN-[(1R,2S,3S)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide;N-[(1S,2R,3R)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide
SMILESC[C@H]([C@H](C)O)[C@@H](NC(=S)c1ccccc1)c1ccccc1.C[C@H]([C@H](NC(=S)c1ccccc1)c1ccccc1)[C@@H](C)O
InChIInChI=1S/2C18H21NOS/c2*1-13(14(2)20)17(15-9-5-3-6-10-15)19-18(21)16-11-7-4-8-12-16/h2*3-14,17,20H,1-2H3,(H,19,21)/t2*13-,14+,17-/m10/s1
InChIKeyHBSNWNZRPHPJAJ-JEKUNKGQSA-N
MW598.88 g/mol
LogP7.42
Rot. Bonds10

About N-[(1R,2S,3S)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide;N-[(1S,2R,3R)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide

N-[(1R,2S,3S)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide;N-[(1S,2R,3R)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide (PubChem CID 139089522) has the molecular formula C36H42N2O2S2 and a molecular weight of 598.88 g/mol. Its IUPAC name is N-[(1R,2S,3S)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide;N-[(1S,2R,3R)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide.

Molecular Properties

Compound NameN-[(1R,2S,3S)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide;N-[(1S,2R,3R)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide
PubChem CID139089522
Molecular FormulaC36H42N2O2S2
Molecular Weight598.88 g/mol
Exact Mass598.27
IUPAC NameN-[(1R,2S,3S)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide;N-[(1S,2R,3R)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide
SMILESC[C@H]([C@H](C)O)[C@@H](NC(=S)c1ccccc1)c1ccccc1.C[C@H]([C@H](NC(=S)c1ccccc1)c1ccccc1)[C@@H](C)O
InChIInChI=1S/2C18H21NOS/c2*1-13(14(2)20)17(15-9-5-3-6-10-15)19-18(21)16-11-7-4-8-12-16/h2*3-14,17,20H,1-2H3,(H,19,21)/t2*13-,14+,17-/m10/s1
InChIKeyHBSNWNZRPHPJAJ-JEKUNKGQSA-N
XLogP7.42
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.88
LogP ≤ 57.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1R,2S,3S)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide;N-[(1S,2R,3R)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide with MolForge

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Related Compounds

N-(2-hydroxy-2-naphthalen-1-yl-1-phenylethyl)benzenecarbothioamide
CID 11811071
N-[(1S,2R)-2-hydroxy-1-phenylpropyl]benzamide
CID 6934600
N-[(1R,2S,3R)-3-hydroxy-2-methyl-1,3-diphenylpropyl]benzamide
CID 134903315
N-(2-methyl-1-phenylpropyl)ethanethioamide
CID 121010251
N-[ethylsulfanyl(phenyl)methyl]benzenecarbothioamide
CID 11108957
(1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol
CID 71349785
1-hydrazinyl-1-phenylpropan-2-ol
CID 55279644
N-(4-methyl-1-phenylpent-3-enyl)benzenecarbothioamide
CID 10990098
(1S,2S)-1-anilino-1-phenylpropan-2-ol
CID 166445226
2-(benzenecarbonothioylamino)-N-[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]propanamide
CID 174330576
N-[(2S)-1-methoxy-3-methylbutan-2-yl]benzenecarbothioamide
CID 11368391
N,N'-bis[(1S)-1-phenylethyl]ethanedithioamide
CID 101046425

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3S)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide;N-[(1S,2R,3R)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide?
The IUPAC name of N-[(1R,2S,3S)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide;N-[(1S,2R,3R)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide (CID 139089522) is N-[(1R,2S,3S)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide;N-[(1S,2R,3R)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide.
What is the SMILES notation for N-[(1R,2S,3S)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide;N-[(1S,2R,3R)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide?
The canonical SMILES for N-[(1R,2S,3S)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide;N-[(1S,2R,3R)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide is C[C@H]([C@H](C)O)[C@@H](NC(=S)c1ccccc1)c1ccccc1.C[C@H]([C@H](NC(=S)c1ccccc1)c1ccccc1)[C@@H](C)O.
What is the InChIKey of N-[(1R,2S,3S)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide;N-[(1S,2R,3R)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide?
The InChIKey is HBSNWNZRPHPJAJ-JEKUNKGQSA-N. The full InChI is InChI=1S/2C18H21NOS/c2*1-13(14(2)20)17(15-9-5-3-6-10-15)19-18(21)16-11-7-4-8-12-16/h2*3-14,17,20H,1-2H3,(H,19,21)/t2*13-,14+,17-/m10/s1.
What are the key properties of N-[(1R,2S,3S)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide;N-[(1S,2R,3R)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide?
N-[(1R,2S,3S)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide;N-[(1S,2R,3R)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide has a molecular weight of 598.88 g/mol, XLogP of 7.42, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3S)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide;N-[(1S,2R,3R)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide is sourced from PubChem (CID 139089522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).