2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide

C14H12Cl2N2S — CID 62500756

IUPAC2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1NCc1ccccc1Cl
InChIInChI=1S/C14H12Cl2N2S/c15-10-5-2-1-4-9(10)8-18-12-7-3-6-11(16)13(12)14(17)19/h1-7,18H,8H2,(H2,17,19)
InChIKeyMVVHTBICPBKQLZ-UHFFFAOYSA-N
MW311.24 g/mol
LogP4.24
Rot. Bonds4

About 2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide

2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide (PubChem CID 62500756) has the molecular formula C14H12Cl2N2S and a molecular weight of 311.24 g/mol. Its IUPAC name is 2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide
PubChem CID62500756
Molecular FormulaC14H12Cl2N2S
Molecular Weight311.24 g/mol
Exact Mass310.01
IUPAC Name2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1NCc1ccccc1Cl
InChIInChI=1S/C14H12Cl2N2S/c15-10-5-2-1-4-9(10)8-18-12-7-3-6-11(16)13(12)14(17)19/h1-7,18H,8H2,(H2,17,19)
InChIKeyMVVHTBICPBKQLZ-UHFFFAOYSA-N
XLogP4.24
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[2-(2-fluorophenyl)ethylamino]benzenecarbothioamide
CID 62501596
2-chloro-6-[(4-methylphenyl)methylamino]benzenecarbothioamide
CID 62500937
2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide
CID 62495977
2-[2-[(2-chlorophenyl)methylamino]phenyl]acetamide
CID 43738427
2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide
CID 62497708
2-(2-carbamothioyl-3-chloroanilino)ethyl carbamate
CID 83204135
2-chloro-6-(1,2,4-oxadiazol-3-ylmethylamino)benzenecarbothioamide
CID 106399671
2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide
CID 62502616
2-chloro-6-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide
CID 62496023
2-chloro-6-[(2-ethylphenyl)methylamino]benzoic acid
CID 64694791
2-chloro-6-(5-methylhexylamino)benzenecarbothioamide
CID 113287503
2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide
CID 62501763

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide (CID 62500756) is 2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide is NC(=S)c1c(Cl)cccc1NCc1ccccc1Cl.
What is the InChIKey of 2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide?
The InChIKey is MVVHTBICPBKQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2S/c15-10-5-2-1-4-9(10)8-18-12-7-3-6-11(16)13(12)14(17)19/h1-7,18H,8H2,(H2,17,19).
What are the key properties of 2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide?
2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide has a molecular weight of 311.24 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 62500756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).