4-chloro-N-(4-oxobut-1-en-2-yl)benzenecarbothioamide

C11H10ClNOS — CID 143969641

IUPAC4-chloro-N-(4-oxobut-1-en-2-yl)benzenecarbothioamide
SMILESC=C(CC=O)NC(=S)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNOS/c1-8(6-7-14)13-11(15)9-2-4-10(12)5-3-9/h2-5,7H,1,6H2,(H,13,15)
InChIKeyFDKRZGJDWPHWBA-UHFFFAOYSA-N
MW239.73 g/mol
LogP2.71
Rot. Bonds4

About 4-chloro-N-(4-oxobut-1-en-2-yl)benzenecarbothioamide

4-chloro-N-(4-oxobut-1-en-2-yl)benzenecarbothioamide (PubChem CID 143969641) has the molecular formula C11H10ClNOS and a molecular weight of 239.73 g/mol. Its IUPAC name is 4-chloro-N-(4-oxobut-1-en-2-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-N-(4-oxobut-1-en-2-yl)benzenecarbothioamide
PubChem CID143969641
Molecular FormulaC11H10ClNOS
Molecular Weight239.73 g/mol
Exact Mass239.02
IUPAC Name4-chloro-N-(4-oxobut-1-en-2-yl)benzenecarbothioamide
SMILESC=C(CC=O)NC(=S)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNOS/c1-8(6-7-14)13-11(15)9-2-4-10(12)5-3-9/h2-5,7H,1,6H2,(H,13,15)
InChIKeyFDKRZGJDWPHWBA-UHFFFAOYSA-N
XLogP2.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.73
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-3-oxopropanal
CID 10442356
N-[1-(4-chlorophenyl)ethenyl]ethanethioamide
CID 142841498
methyl 2-[(4-chlorobenzenecarbothioyl)amino]acetate
CID 87635193
(Z)-6-(4-chlorophenyl)-6-oxohex-4-enal
CID 11644250
4-chloro-N-(4-fluorophenyl)benzenecarbothioamide
CID 86183001
4-chloro-N-(methylcarbamothioyl)benzamide
CID 4948495
actinium;1-(4-chlorophenyl)ethenol
CID 22892784
1-(4-chlorophenyl)ethenamine
CID 122642948
1-(3-bromoprop-1-en-2-yl)-4-chlorobenzene
CID 11253250
N-[(E)-benzylideneamino]-4-chlorobenzenecarbothioamide
CID 170856085
ethyl N-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]carbamate
CID 621078
1,4-dichlorobenzene;formyl chloride
CID 174264230

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-oxobut-1-en-2-yl)benzenecarbothioamide?
The IUPAC name of 4-chloro-N-(4-oxobut-1-en-2-yl)benzenecarbothioamide (CID 143969641) is 4-chloro-N-(4-oxobut-1-en-2-yl)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-N-(4-oxobut-1-en-2-yl)benzenecarbothioamide?
The canonical SMILES for 4-chloro-N-(4-oxobut-1-en-2-yl)benzenecarbothioamide is C=C(CC=O)NC(=S)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(4-oxobut-1-en-2-yl)benzenecarbothioamide?
The InChIKey is FDKRZGJDWPHWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNOS/c1-8(6-7-14)13-11(15)9-2-4-10(12)5-3-9/h2-5,7H,1,6H2,(H,13,15).
What are the key properties of 4-chloro-N-(4-oxobut-1-en-2-yl)benzenecarbothioamide?
4-chloro-N-(4-oxobut-1-en-2-yl)benzenecarbothioamide has a molecular weight of 239.73 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-oxobut-1-en-2-yl)benzenecarbothioamide is sourced from PubChem (CID 143969641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).