N-[(E)-benzylideneamino]-4-chlorobenzenecarbothioamide

C14H11ClN2S — CID 170856085

IUPACN-[(E)-benzylideneamino]-4-chlorobenzenecarbothioamide
SMILESS=C(N/N=C/c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClN2S/c15-13-8-6-12(7-9-13)14(18)17-16-10-11-4-2-1-3-5-11/h1-10H,(H,17,18)/b16-10+
InChIKeyNBBRLASGJWJUBG-MHWRWJLKSA-N
MW274.78 g/mol
LogP3.64
Rot. Bonds3

About N-[(E)-benzylideneamino]-4-chlorobenzenecarbothioamide

N-[(E)-benzylideneamino]-4-chlorobenzenecarbothioamide (PubChem CID 170856085) has the molecular formula C14H11ClN2S and a molecular weight of 274.78 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-4-chlorobenzenecarbothioamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-4-chlorobenzenecarbothioamide
PubChem CID170856085
Molecular FormulaC14H11ClN2S
Molecular Weight274.78 g/mol
Exact Mass274.03
IUPAC NameN-[(E)-benzylideneamino]-4-chlorobenzenecarbothioamide
SMILESS=C(N/N=C/c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClN2S/c15-13-8-6-12(7-9-13)14(18)17-16-10-11-4-2-1-3-5-11/h1-10H,(H,17,18)/b16-10+
InChIKeyNBBRLASGJWJUBG-MHWRWJLKSA-N
XLogP3.64
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.78
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-chlorophenyl)methylideneamino]-4-methoxybenzenecarbothioamide
CID 170856094
benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+)
CID 86574279
N-(benzylideneamino)-4-[(4-chlorophenyl)sulfonylamino]benzamide
CID 4132126
1-[(E)-benzylideneamino]-3-hydroxythiourea
CID 16729007
4-chloro-N-[(Z)-(4-phenylsulfanylphenyl)methylideneamino]benzamide
CID 126197594
1-amino-3-[(Z)-benzylideneamino]thiourea
CID 6082956
[(Z)-(4-chlorophenyl)methylideneamino]urea
CID 6079769
[(E)-benzylideneamino]urea
CID 6861419
N-[[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]benzamide
CID 3521596
N'-(benzylideneamino)-N-[(4-chlorophenyl)methyl]oxamide
CID 2244358
3-[(E)-benzylideneamino]-1,1-dimethylthiourea
CID 13297422
N-[(Z)-benzylideneamino]-3-chlorobenzamide
CID 5409510

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-4-chlorobenzenecarbothioamide?
The IUPAC name of N-[(E)-benzylideneamino]-4-chlorobenzenecarbothioamide (CID 170856085) is N-[(E)-benzylideneamino]-4-chlorobenzenecarbothioamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-4-chlorobenzenecarbothioamide?
The canonical SMILES for N-[(E)-benzylideneamino]-4-chlorobenzenecarbothioamide is S=C(N/N=C/c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-benzylideneamino]-4-chlorobenzenecarbothioamide?
The InChIKey is NBBRLASGJWJUBG-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H11ClN2S/c15-13-8-6-12(7-9-13)14(18)17-16-10-11-4-2-1-3-5-11/h1-10H,(H,17,18)/b16-10+.
What are the key properties of N-[(E)-benzylideneamino]-4-chlorobenzenecarbothioamide?
N-[(E)-benzylideneamino]-4-chlorobenzenecarbothioamide has a molecular weight of 274.78 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-4-chlorobenzenecarbothioamide is sourced from PubChem (CID 170856085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).