2-chlorobenzenecarbothioamide

C28H24Cl4N4S4 — CID 139147259

IUPAC2-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccccc1Cl.NC(=S)c1ccccc1Cl.NC(=S)c1ccccc1Cl.NC(=S)c1ccccc1Cl
InChIInChI=1S/4C7H6ClNS/c4*8-6-4-2-1-3-5(6)7(9)10/h4*1-4H,(H2,9,10)
InChIKeyJLWPSRKKJJGQJN-UHFFFAOYSA-N
MW686.61 g/mol
LogP7.90
Rot. Bonds4

About 2-chlorobenzenecarbothioamide

2-chlorobenzenecarbothioamide (PubChem CID 139147259) has the molecular formula C28H24Cl4N4S4 and a molecular weight of 686.61 g/mol. Its IUPAC name is 2-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-chlorobenzenecarbothioamide
PubChem CID139147259
Molecular FormulaC28H24Cl4N4S4
Molecular Weight686.61 g/mol
Exact Mass683.96
IUPAC Name2-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccccc1Cl.NC(=S)c1ccccc1Cl.NC(=S)c1ccccc1Cl.NC(=S)c1ccccc1Cl
InChIInChI=1S/4C7H6ClNS/c4*8-6-4-2-1-3-5(6)7(9)10/h4*1-4H,(H2,9,10)
InChIKeyJLWPSRKKJJGQJN-UHFFFAOYSA-N
XLogP7.90
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.61
LogP ≤ 57.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroanilino)benzenecarbothioamide
CID 28601867
2-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 29053926
N-carbamothioyl-2-chlorobenzamide
CID 3909253
2-aminobenzenecarbothioamide;hydrochloride
CID 172866295
2-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 61417210
2-chloro-4-fluorobenzenecarbothioamide
CID 46779076
3-chloropyridine-4-carbothioamide
CID 82668449
2-chloro-N'-hydroxybenzenecarboximidamide
CID 3748706
3-[(2-chlorophenyl)methoxymethyl]-2-fluorobenzenecarbothioamide
CID 107115991
5-chloro-2-(2-chloroanilino)benzenecarbothioamide
CID 55223289
bis(2-chloro-N'-hydroxybenzenecarboximidamide);dihydrate
CID 139071341
2-chloro-4-(1,3-dihydroisoindol-2-yl)benzenecarbothioamide
CID 62948137

Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzenecarbothioamide?
The IUPAC name of 2-chlorobenzenecarbothioamide (CID 139147259) is 2-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-chlorobenzenecarbothioamide?
The canonical SMILES for 2-chlorobenzenecarbothioamide is NC(=S)c1ccccc1Cl.NC(=S)c1ccccc1Cl.NC(=S)c1ccccc1Cl.NC(=S)c1ccccc1Cl.
What is the InChIKey of 2-chlorobenzenecarbothioamide?
The InChIKey is JLWPSRKKJJGQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H6ClNS/c4*8-6-4-2-1-3-5(6)7(9)10/h4*1-4H,(H2,9,10).
What are the key properties of 2-chlorobenzenecarbothioamide?
2-chlorobenzenecarbothioamide has a molecular weight of 686.61 g/mol, XLogP of 7.90, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobenzenecarbothioamide is sourced from PubChem (CID 139147259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).