2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide

C15H14Cl2N2S — CID 62948291

IUPAC2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1cccc(Cl)c1)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C15H14Cl2N2S/c1-19(9-10-3-2-4-11(16)7-10)12-5-6-13(15(18)20)14(17)8-12/h2-8H,9H2,1H3,(H2,18,20)
InChIKeyCOQDIYHRMNBOSI-UHFFFAOYSA-N
MW325.26 g/mol
LogP4.26
Rot. Bonds4

About 2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide

2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide (PubChem CID 62948291) has the molecular formula C15H14Cl2N2S and a molecular weight of 325.26 g/mol. Its IUPAC name is 2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
PubChem CID62948291
Molecular FormulaC15H14Cl2N2S
Molecular Weight325.26 g/mol
Exact Mass324.03
IUPAC Name2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1cccc(Cl)c1)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C15H14Cl2N2S/c1-19(9-10-3-2-4-11(16)7-10)12-5-6-13(15(18)20)14(17)8-12/h2-8H,9H2,1H3,(H2,18,20)
InChIKeyCOQDIYHRMNBOSI-UHFFFAOYSA-N
XLogP4.26
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948121
5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 63518374
1-[2-amino-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanone
CID 104528496
2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 81297786
4-N-[(3-chlorophenyl)methyl]-4-N-methylbenzene-1,4-diamine
CID 28895019
4-(aminomethyl)-N-[(3-chlorophenyl)methyl]-N-methylaniline
CID 61413469
2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide
CID 62947113
2-[[(3-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzenecarbothioamide
CID 64764493
4-[benzyl(propan-2-yl)amino]-2-chlorobenzenecarbothioamide
CID 62947608
2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenecarbothioamide
CID 55154521
2-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62949131
4-[(1S)-1-aminoethyl]-N-[(3-chlorophenyl)methyl]-N-methylaniline
CID 78934700

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide (CID 62948291) is 2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide is CN(Cc1cccc(Cl)c1)c1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide?
The InChIKey is COQDIYHRMNBOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2S/c1-19(9-10-3-2-4-11(16)7-10)12-5-6-13(15(18)20)14(17)8-12/h2-8H,9H2,1H3,(H2,18,20).
What are the key properties of 2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide?
2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide has a molecular weight of 325.26 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 62948291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).