2-(3-hydroxyprop-1-enyl)benzenecarbothioamide

C10H11NOS — CID 169453311

IUPAC2-(3-hydroxyprop-1-enyl)benzenecarbothioamide
SMILESNC(=S)c1ccccc1C=CCO
InChIInChI=1S/C10H11NOS/c11-10(13)9-6-2-1-4-8(9)5-3-7-12/h1-6,12H,7H2,(H2,11,13)
InChIKeyATIOCMHFEQQWFD-UHFFFAOYSA-N
MW193.27 g/mol
LogP1.33
Rot. Bonds3

About 2-(3-hydroxyprop-1-enyl)benzenecarbothioamide

2-(3-hydroxyprop-1-enyl)benzenecarbothioamide (PubChem CID 169453311) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-enyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-enyl)benzenecarbothioamide
PubChem CID169453311
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name2-(3-hydroxyprop-1-enyl)benzenecarbothioamide
SMILESNC(=S)c1ccccc1C=CCO
InChIInChI=1S/C10H11NOS/c11-10(13)9-6-2-1-4-8(9)5-3-7-12/h1-6,12H,7H2,(H2,11,13)
InChIKeyATIOCMHFEQQWFD-UHFFFAOYSA-N
XLogP1.33
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 51.33
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

2-(3-chloroprop-1-enyl)benzenecarbothioamide
CID 169477321
S-[4-(2-carbamothioylphenyl)but-3-enyl] ethanethioate
CID 170480099
2-formylbenzenecarbothioamide
CID 23021460
(E)-3-[2-(1-aminoethyl)phenyl]prop-2-en-1-ol
CID 178014118
3-(2-ethenylphenyl)prop-2-en-1-ol
CID 169452931
(E)-3-[2-(hydroxymethyl)phenyl]prop-2-en-1-ol
CID 14397663
methyl 3-(2-carbamothioylphenyl)prop-2-enoate
CID 169478978
3-[2-(3-hydroxyprop-1-enyl)phenyl]-3-oxopropanenitrile
CID 169453908
(E)-3-(2-methoxyphenyl)prop-2-en-1-ol
CID 11400969
(E)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-ol
CID 19876981
methyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate
CID 70290887
methyl 4-(2-carbamoylphenyl)but-3-enoate
CID 170501975

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyprop-1-enyl)benzenecarbothioamide?
The IUPAC name of 2-(3-hydroxyprop-1-enyl)benzenecarbothioamide (CID 169453311) is 2-(3-hydroxyprop-1-enyl)benzenecarbothioamide.
What is the SMILES notation for 2-(3-hydroxyprop-1-enyl)benzenecarbothioamide?
The canonical SMILES for 2-(3-hydroxyprop-1-enyl)benzenecarbothioamide is NC(=S)c1ccccc1C=CCO.
What is the InChIKey of 2-(3-hydroxyprop-1-enyl)benzenecarbothioamide?
The InChIKey is ATIOCMHFEQQWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c11-10(13)9-6-2-1-4-8(9)5-3-7-12/h1-6,12H,7H2,(H2,11,13).
What are the key properties of 2-(3-hydroxyprop-1-enyl)benzenecarbothioamide?
2-(3-hydroxyprop-1-enyl)benzenecarbothioamide has a molecular weight of 193.27 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyprop-1-enyl)benzenecarbothioamide is sourced from PubChem (CID 169453311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).