O-(3-hydroxy-2-phenylpropyl) carbamothioate

C10H13NO2S — CID 19956651

IUPACO-(3-hydroxy-2-phenylpropyl) carbamothioate
SMILESNC(=S)OCC(CO)c1ccccc1
InChIInChI=1S/C10H13NO2S/c11-10(14)13-7-9(6-12)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,14)
InChIKeyLBORUHPGCLMCHX-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.02
Rot. Bonds4

About O-(3-hydroxy-2-phenylpropyl) carbamothioate

O-(3-hydroxy-2-phenylpropyl) carbamothioate (PubChem CID 19956651) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is O-(3-hydroxy-2-phenylpropyl) carbamothioate.

Molecular Properties

Compound NameO-(3-hydroxy-2-phenylpropyl) carbamothioate
PubChem CID19956651
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC NameO-(3-hydroxy-2-phenylpropyl) carbamothioate
SMILESNC(=S)OCC(CO)c1ccccc1
InChIInChI=1S/C10H13NO2S/c11-10(14)13-7-9(6-12)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,14)
InChIKeyLBORUHPGCLMCHX-UHFFFAOYSA-N
XLogP1.02
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxy-2-phenylpropoxy)-2-phenylpropan-1-ol
CID 56973826
carbamic acid;(3-hydroxy-2-phenylpropyl) acetate
CID 67572448
(2S,5S)-2,5-diphenylhexane-1,6-diol
CID 102169365
(3-carbamoyloxy-2-phenylpropyl) carbamate;hydrate
CID 23581812
(3-hydroxy-2-phenylpropyl)-λ2-stannane
CID 173264317
(5-hydroxy-2-methyl-4-phenylpentan-2-yl) carbamate
CID 150050073
N'-(3-hydroxy-2-phenylpropyl)methanimidamide
CID 143527635
(2R)-3-[(4-methoxyphenyl)methoxy]-2-phenylpropan-1-ol
CID 101173435
(3-amino-2-phenylpropyl) 2-aminoacetate
CID 174564415
bis(3-methoxy-2-phenylpropyl) carbonate
CID 141468293
3-[2-(hydroxymethyl)phenyl]-2-phenylpropan-1-ol
CID 101198305
3-(3-fluoro-4-methoxyphenyl)-2-phenylpropan-1-ol
CID 66059844

Frequently Asked Questions

What is the IUPAC name of O-(3-hydroxy-2-phenylpropyl) carbamothioate?
The IUPAC name of O-(3-hydroxy-2-phenylpropyl) carbamothioate (CID 19956651) is O-(3-hydroxy-2-phenylpropyl) carbamothioate.
What is the SMILES notation for O-(3-hydroxy-2-phenylpropyl) carbamothioate?
The canonical SMILES for O-(3-hydroxy-2-phenylpropyl) carbamothioate is NC(=S)OCC(CO)c1ccccc1.
What is the InChIKey of O-(3-hydroxy-2-phenylpropyl) carbamothioate?
The InChIKey is LBORUHPGCLMCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c11-10(14)13-7-9(6-12)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,14).
What are the key properties of O-(3-hydroxy-2-phenylpropyl) carbamothioate?
O-(3-hydroxy-2-phenylpropyl) carbamothioate has a molecular weight of 211.29 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3-hydroxy-2-phenylpropyl) carbamothioate is sourced from PubChem (CID 19956651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).