2-(3,4-dichloroanilino)-5-methylbenzenecarbothioamide

C14H12Cl2N2S — CID 107928397

IUPAC2-(3,4-dichloroanilino)-5-methylbenzenecarbothioamide
SMILESCc1ccc(Nc2ccc(Cl)c(Cl)c2)c(C(N)=S)c1
InChIInChI=1S/C14H12Cl2N2S/c1-8-2-5-13(10(6-8)14(17)19)18-9-3-4-11(15)12(16)7-9/h2-7,18H,1H3,(H2,17,19)
InChIKeyCYCOHMWAOPEQIV-UHFFFAOYSA-N
MW311.24 g/mol
LogP4.68
Rot. Bonds3

About 2-(3,4-dichloroanilino)-5-methylbenzenecarbothioamide

2-(3,4-dichloroanilino)-5-methylbenzenecarbothioamide (PubChem CID 107928397) has the molecular formula C14H12Cl2N2S and a molecular weight of 311.24 g/mol. Its IUPAC name is 2-(3,4-dichloroanilino)-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(3,4-dichloroanilino)-5-methylbenzenecarbothioamide
PubChem CID107928397
Molecular FormulaC14H12Cl2N2S
Molecular Weight311.24 g/mol
Exact Mass310.01
IUPAC Name2-(3,4-dichloroanilino)-5-methylbenzenecarbothioamide
SMILESCc1ccc(Nc2ccc(Cl)c(Cl)c2)c(C(N)=S)c1
InChIInChI=1S/C14H12Cl2N2S/c1-8-2-5-13(10(6-8)14(17)19)18-9-3-4-11(15)12(16)7-9/h2-7,18H,1H3,(H2,17,19)
InChIKeyCYCOHMWAOPEQIV-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

2-(4-fluoro-3-methylanilino)-5-methylbenzenecarbothioamide
CID 107928920
2-(2,6-dichloroanilino)-5-methylbenzenecarbothioamide
CID 107929067
5-chloro-2-(2-chloro-5-methylanilino)benzenecarbothioamide
CID 107635512
4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide
CID 107635562
4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide
CID 55222534
5-chloro-2-(2-fluoro-4-methylanilino)benzenecarbothioamide
CID 63518880
5-methyl-2-(4-propan-2-yloxyanilino)benzenecarbothioamide
CID 107928500
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-5-methylbenzenecarbothioamide
CID 107929062
5-chloro-2-(3,4-dichloroanilino)benzamide
CID 141087561
5-methyl-2-(3-sulfamoylanilino)benzenecarbothioamide
CID 107928403
2-(3-chloro-4-methoxyanilino)-5-fluorobenzenecarbothioamide
CID 63674872
5-chloro-2-(2-fluoro-5-methylanilino)benzenecarbothioamide
CID 55224997

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloroanilino)-5-methylbenzenecarbothioamide?
The IUPAC name of 2-(3,4-dichloroanilino)-5-methylbenzenecarbothioamide (CID 107928397) is 2-(3,4-dichloroanilino)-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(3,4-dichloroanilino)-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-(3,4-dichloroanilino)-5-methylbenzenecarbothioamide is Cc1ccc(Nc2ccc(Cl)c(Cl)c2)c(C(N)=S)c1.
What is the InChIKey of 2-(3,4-dichloroanilino)-5-methylbenzenecarbothioamide?
The InChIKey is CYCOHMWAOPEQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2S/c1-8-2-5-13(10(6-8)14(17)19)18-9-3-4-11(15)12(16)7-9/h2-7,18H,1H3,(H2,17,19).
What are the key properties of 2-(3,4-dichloroanilino)-5-methylbenzenecarbothioamide?
2-(3,4-dichloroanilino)-5-methylbenzenecarbothioamide 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 2-(3,4-dichloroanilino)-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107928397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).