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

C10H10ClNS — CID 169477321

IUPAC2-(3-chloroprop-1-enyl)benzenecarbothioamide
SMILESNC(=S)c1ccccc1C=CCCl
InChIInChI=1S/C10H10ClNS/c11-7-3-5-8-4-1-2-6-9(8)10(12)13/h1-6H,7H2,(H2,12,13)
InChIKeyUIOWKHPQDOESRG-UHFFFAOYSA-N
MW211.72 g/mol
LogP2.57
Rot. Bonds3

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

2-(3-chloroprop-1-enyl)benzenecarbothioamide (PubChem CID 169477321) has the molecular formula C10H10ClNS and a molecular weight of 211.72 g/mol. Its IUPAC name is 2-(3-chloroprop-1-enyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(3-chloroprop-1-enyl)benzenecarbothioamide
PubChem CID169477321
Molecular FormulaC10H10ClNS
Molecular Weight211.72 g/mol
Exact Mass211.02
IUPAC Name2-(3-chloroprop-1-enyl)benzenecarbothioamide
SMILESNC(=S)c1ccccc1C=CCCl
InChIInChI=1S/C10H10ClNS/c11-7-3-5-8-4-1-2-6-9(8)10(12)13/h1-6H,7H2,(H2,12,13)
InChIKeyUIOWKHPQDOESRG-UHFFFAOYSA-N
XLogP2.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.72
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxyprop-1-enyl)benzenecarbothioamide
CID 169453311
S-[4-(2-carbamothioylphenyl)but-3-enyl] ethanethioate
CID 170480099
2-formylbenzenecarbothioamide
CID 23021460
methyl 3-(2-carbamothioylphenyl)prop-2-enoate
CID 169478978
2-chlorobenzenecarbothioamide
CID 139147259
methyl 4-(2-carbamoylphenyl)but-3-enoate
CID 170501975
2-but-1-enylbenzoic acid
CID 66860810
1,2-dichloro-3-(3-chloroprop-1-enyl)benzene
CID 79334722
1-[2-[(Z)-prop-1-enyl]phenyl]ethanethione
CID 154988579
1-[2-(3-aminoprop-1-enyl)phenyl]ethanone
CID 169463496
2-(3-chloroprop-1-enyl)benzenesulfonyl fluoride
CID 169477591
1-[(E)-3-chloroprop-1-enyl]-2,3-difluorobenzene
CID 131874054

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroprop-1-enyl)benzenecarbothioamide?
The IUPAC name of 2-(3-chloroprop-1-enyl)benzenecarbothioamide (CID 169477321) is 2-(3-chloroprop-1-enyl)benzenecarbothioamide.
What is the SMILES notation for 2-(3-chloroprop-1-enyl)benzenecarbothioamide?
The canonical SMILES for 2-(3-chloroprop-1-enyl)benzenecarbothioamide is NC(=S)c1ccccc1C=CCCl.
What is the InChIKey of 2-(3-chloroprop-1-enyl)benzenecarbothioamide?
The InChIKey is UIOWKHPQDOESRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNS/c11-7-3-5-8-4-1-2-6-9(8)10(12)13/h1-6H,7H2,(H2,12,13).
What are the key properties of 2-(3-chloroprop-1-enyl)benzenecarbothioamide?
2-(3-chloroprop-1-enyl)benzenecarbothioamide has a molecular weight of 211.72 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroprop-1-enyl)benzenecarbothioamide is sourced from PubChem (CID 169477321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).