[(1S)-3-hydroxy-1-phenylpropyl]carbamothioic S-acid

C10H13NO2S — CID 142183585

IUPAC[(1S)-3-hydroxy-1-phenylpropyl]carbamothioic S-acid
SMILESO=C(S)N[C@@H](CCO)c1ccccc1
InChIInChI=1S/C10H13NO2S/c12-7-6-9(11-10(13)14)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,13,14)/t9-/m0/s1
InChIKeyJWRUJKQOLPHTTF-VIFPVBQESA-N
MW211.29 g/mol
LogP1.75
Rot. Bonds4

About [(1S)-3-hydroxy-1-phenylpropyl]carbamothioic S-acid

[(1S)-3-hydroxy-1-phenylpropyl]carbamothioic S-acid (PubChem CID 142183585) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is [(1S)-3-hydroxy-1-phenylpropyl]carbamothioic S-acid.

Molecular Properties

Compound Name[(1S)-3-hydroxy-1-phenylpropyl]carbamothioic S-acid
PubChem CID142183585
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name[(1S)-3-hydroxy-1-phenylpropyl]carbamothioic S-acid
SMILESO=C(S)N[C@@H](CCO)c1ccccc1
InChIInChI=1S/C10H13NO2S/c12-7-6-9(11-10(13)14)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,13,14)/t9-/m0/s1
InChIKeyJWRUJKQOLPHTTF-VIFPVBQESA-N
XLogP1.75
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxy-1-phenylpropyl)-2-sulfanylpropanamide
CID 149225632
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-phenylurea
CID 111450283
N-(3-hydroxy-1-phenylpropyl)-2-methoxy-2-phenylacetamide
CID 110025911
2-N-hydroxy-5-N-(3-hydroxy-1-phenylpropyl)thiophene-2,5-dicarboxamide
CID 10064609
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-(4-methylphenyl)urea
CID 111450296
N-(4-chlorophenyl)-N'-[(1R)-3-hydroxy-1-phenylpropyl]oxamide
CID 97014806
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-pyridin-2-ylurea
CID 111450280
2-fluoro-N-(3-hydroxy-1-phenylpropyl)-3-methylbenzamide
CID 75496576
[1-(3-chlorophenyl)-3-hydroxypropyl]carbamic acid
CID 71254796
N-[(1R)-3-hydroxy-1-phenylpropyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 97117724
1-(1-cyclobutylethyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
CID 109499744
1-(3-bromophenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
CID 111452513

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-hydroxy-1-phenylpropyl]carbamothioic S-acid?
The IUPAC name of [(1S)-3-hydroxy-1-phenylpropyl]carbamothioic S-acid (CID 142183585) is [(1S)-3-hydroxy-1-phenylpropyl]carbamothioic S-acid.
What is the SMILES notation for [(1S)-3-hydroxy-1-phenylpropyl]carbamothioic S-acid?
The canonical SMILES for [(1S)-3-hydroxy-1-phenylpropyl]carbamothioic S-acid is O=C(S)N[C@@H](CCO)c1ccccc1.
What is the InChIKey of [(1S)-3-hydroxy-1-phenylpropyl]carbamothioic S-acid?
The InChIKey is JWRUJKQOLPHTTF-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13NO2S/c12-7-6-9(11-10(13)14)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,13,14)/t9-/m0/s1.
What are the key properties of [(1S)-3-hydroxy-1-phenylpropyl]carbamothioic S-acid?
[(1S)-3-hydroxy-1-phenylpropyl]carbamothioic S-acid has a molecular weight of 211.29 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-hydroxy-1-phenylpropyl]carbamothioic S-acid is sourced from PubChem (CID 142183585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).