4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide

C14H11Cl3N2S — CID 104727270

IUPAC4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
SMILESCc1cc(Cl)c(Nc2cc(Cl)ccc2C(N)=S)cc1Cl
InChIInChI=1S/C14H11Cl3N2S/c1-7-4-11(17)13(6-10(7)16)19-12-5-8(15)2-3-9(12)14(18)20/h2-6,19H,1H3,(H2,18,20)
InChIKeyPIHBSNZKVLNUFW-UHFFFAOYSA-N
MW345.68 g/mol
LogP5.33
Rot. Bonds3

About 4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide

4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide (PubChem CID 104727270) has the molecular formula C14H11Cl3N2S and a molecular weight of 345.68 g/mol. Its IUPAC name is 4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
PubChem CID104727270
Molecular FormulaC14H11Cl3N2S
Molecular Weight345.68 g/mol
Exact Mass343.97
IUPAC Name4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
SMILESCc1cc(Cl)c(Nc2cc(Cl)ccc2C(N)=S)cc1Cl
InChIInChI=1S/C14H11Cl3N2S/c1-7-4-11(17)13(6-10(7)16)19-12-5-8(15)2-3-9(12)14(18)20/h2-6,19H,1H3,(H2,18,20)
InChIKeyPIHBSNZKVLNUFW-UHFFFAOYSA-N
XLogP5.33
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.68
LogP ≤ 55.33
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-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide
CID 104723833
4-bromo-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 114903509
4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide
CID 63513763
4-chloro-2-(4-fluoro-2-methylanilino)benzenecarbothioamide
CID 63518182
4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide
CID 104727259
2-(4-bromo-3-methylanilino)-4-chlorobenzenecarbothioamide
CID 63519036
4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide
CID 55222534
4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide
CID 63081330
3-bromo-4-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 104727258
4-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 79050119
2-(4-chloro-2-methoxy-5-methylanilino)-4-methylbenzenecarbothioamide
CID 63513071
4-bromo-2-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 114902784

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide (CID 104727270) is 4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide is Cc1cc(Cl)c(Nc2cc(Cl)ccc2C(N)=S)cc1Cl.
What is the InChIKey of 4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide?
The InChIKey is PIHBSNZKVLNUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N2S/c1-7-4-11(17)13(6-10(7)16)19-12-5-8(15)2-3-9(12)14(18)20/h2-6,19H,1H3,(H2,18,20).
What are the key properties of 4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide?
4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide has a molecular weight of 345.68 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 104727270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).