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

C15H14Cl2N2S — CID 63518374

IUPAC5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1cccc(Cl)c1)c1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C15H14Cl2N2S/c1-19(9-10-3-2-4-11(16)7-10)14-6-5-12(17)8-13(14)15(18)20/h2-8H,9H2,1H3,(H2,18,20)
InChIKeyRKHHXGOZFKQILA-UHFFFAOYSA-N
MW325.26 g/mol
LogP4.26
Rot. Bonds4

About 5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide

5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide (PubChem CID 63518374) has the molecular formula C15H14Cl2N2S and a molecular weight of 325.26 g/mol. Its IUPAC name is 5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
PubChem CID63518374
Molecular FormulaC15H14Cl2N2S
Molecular Weight325.26 g/mol
Exact Mass324.03
IUPAC Name5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1cccc(Cl)c1)c1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C15H14Cl2N2S/c1-19(9-10-3-2-4-11(16)7-10)14-6-5-12(17)8-13(14)15(18)20/h2-8H,9H2,1H3,(H2,18,20)
InChIKeyRKHHXGOZFKQILA-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-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide
CID 63518893
2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 81297786
2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948291
2-[(3-chlorophenyl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929799
5-chloro-2-[2-hydroxypropyl(methyl)amino]benzenecarbothioamide
CID 62493541
5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 62493688
4-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarboximidamide
CID 63093863
5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide
CID 62493684
4-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzoic acid
CID 63513628
5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62494542
4-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
CID 63083726
[4-[(3-chlorophenyl)methyl-methylamino]-3-fluorophenyl]methanol
CID 61417217

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide (CID 63518374) is 5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide is CN(Cc1cccc(Cl)c1)c1ccc(Cl)cc1C(N)=S.
What is the InChIKey of 5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide?
The InChIKey is RKHHXGOZFKQILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2S/c1-19(9-10-3-2-4-11(16)7-10)14-6-5-12(17)8-13(14)15(18)20/h2-8H,9H2,1H3,(H2,18,20).
What are the key properties of 5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide?
5-chloro-2-[(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 5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 63518374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).