2-chloro-4-(1,2,2-tricyanoethenylamino)benzenecarbothioamide

C12H6ClN5S — CID 168610671

IUPAC2-chloro-4-(1,2,2-tricyanoethenylamino)benzenecarbothioamide
SMILESN#CC(C#N)=C(C#N)Nc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C12H6ClN5S/c13-10-3-8(1-2-9(10)12(17)19)18-11(6-16)7(4-14)5-15/h1-3,18H,(H2,17,19)
InChIKeyLIHHYOWAWLIWKJ-UHFFFAOYSA-N
MW287.74 g/mol
LogP2.21
Rot. Bonds3

About 2-chloro-4-(1,2,2-tricyanoethenylamino)benzenecarbothioamide

2-chloro-4-(1,2,2-tricyanoethenylamino)benzenecarbothioamide (PubChem CID 168610671) has the molecular formula C12H6ClN5S and a molecular weight of 287.74 g/mol. Its IUPAC name is 2-chloro-4-(1,2,2-tricyanoethenylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(1,2,2-tricyanoethenylamino)benzenecarbothioamide
PubChem CID168610671
Molecular FormulaC12H6ClN5S
Molecular Weight287.74 g/mol
Exact Mass287.00
IUPAC Name2-chloro-4-(1,2,2-tricyanoethenylamino)benzenecarbothioamide
SMILESN#CC(C#N)=C(C#N)Nc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C12H6ClN5S/c13-10-3-8(1-2-9(10)12(17)19)18-11(6-16)7(4-14)5-15/h1-3,18H,(H2,17,19)
InChIKeyLIHHYOWAWLIWKJ-UHFFFAOYSA-N
XLogP2.21
TPSA109.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide
CID 62948950
2-chloro-4-(2-methylpropylamino)benzenecarbothioamide
CID 62948609
4-(4-carbamothioyl-3-chloroanilino)-4-oxobutanoic acid
CID 54198447
2-(3-chloro-4-imidazol-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168607400
N-[2-chloro-4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
CID 168607949
4-(4-bromoanilino)-2-chlorobenzenecarbothioamide
CID 62949118
2-chloro-4-(2-methoxyanilino)benzenecarbothioamide
CID 55154327
2-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 55152060
5-chloro-2-(1,2,2-tricyanoethenylamino)benzamide
CID 168610806
2-[4-[(6-chloropyridazin-3-yl)amino]anilino]ethene-1,1,2-tricarbonitrile
CID 168608704
2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610702
4-(4-bromo-2,6-dimethylanilino)-2-chlorobenzenecarbothioamide
CID 65499374

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,2,2-tricyanoethenylamino)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(1,2,2-tricyanoethenylamino)benzenecarbothioamide (CID 168610671) is 2-chloro-4-(1,2,2-tricyanoethenylamino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(1,2,2-tricyanoethenylamino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(1,2,2-tricyanoethenylamino)benzenecarbothioamide is N#CC(C#N)=C(C#N)Nc1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(1,2,2-tricyanoethenylamino)benzenecarbothioamide?
The InChIKey is LIHHYOWAWLIWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN5S/c13-10-3-8(1-2-9(10)12(17)19)18-11(6-16)7(4-14)5-15/h1-3,18H,(H2,17,19).
What are the key properties of 2-chloro-4-(1,2,2-tricyanoethenylamino)benzenecarbothioamide?
2-chloro-4-(1,2,2-tricyanoethenylamino)benzenecarbothioamide has a molecular weight of 287.74 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,2,2-tricyanoethenylamino)benzenecarbothioamide is sourced from PubChem (CID 168610671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).