4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide

C14H12Cl2N2S — CID 63513763

IUPAC4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide
SMILESCc1ccc(Nc2cc(Cl)ccc2C(N)=S)cc1Cl
InChIInChI=1S/C14H12Cl2N2S/c1-8-2-4-10(7-12(8)16)18-13-6-9(15)3-5-11(13)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeyQBUYAULDEBSFCL-UHFFFAOYSA-N
MW311.24 g/mol
LogP4.68
Rot. Bonds3

About 4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide

4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide (PubChem CID 63513763) has the molecular formula C14H12Cl2N2S and a molecular weight of 311.24 g/mol. Its IUPAC name is 4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide
PubChem CID63513763
Molecular FormulaC14H12Cl2N2S
Molecular Weight311.24 g/mol
Exact Mass310.01
IUPAC Name4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide
SMILESCc1ccc(Nc2cc(Cl)ccc2C(N)=S)cc1Cl
InChIInChI=1S/C14H12Cl2N2S/c1-8-2-4-10(7-12(8)16)18-13-6-9(15)3-5-11(13)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeyQBUYAULDEBSFCL-UHFFFAOYSA-N
XLogP4.68
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 54.68
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

4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide
CID 55222534
4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide
CID 63081330
2-(4-bromo-3-methylanilino)-4-chlorobenzenecarbothioamide
CID 63519036
4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 104727270
2-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide
CID 104723833
4-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 79050119
2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide
CID 62948950
4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide
CID 62948625
4-chloro-2-[4-(trifluoromethyl)anilino]benzenecarbothioamide
CID 63519560
2-chloro-6-(3-chloro-4-methylanilino)benzenecarbothioamide
CID 62501590
4-chloro-2-(4-fluoro-2-methylanilino)benzenecarbothioamide
CID 63518182
5-chloro-2-[3-(dimethylamino)-4-methylanilino]benzenecarbothioamide
CID 115377728

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide (CID 63513763) is 4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide is Cc1ccc(Nc2cc(Cl)ccc2C(N)=S)cc1Cl.
What is the InChIKey of 4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide?
The InChIKey is QBUYAULDEBSFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2S/c1-8-2-4-10(7-12(8)16)18-13-6-9(15)3-5-11(13)14(17)19/h2-7,18H,1H3,(H2,17,19).
What are the key properties of 4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide?
4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide has a molecular weight of 311.24 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 63513763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).