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

C14H13ClN2S — CID 63086941

IUPAC3-chloro-4-(4-methylanilino)benzenecarbothioamide
SMILESCc1ccc(Nc2ccc(C(N)=S)cc2Cl)cc1
InChIInChI=1S/C14H13ClN2S/c1-9-2-5-11(6-3-9)17-13-7-4-10(14(16)18)8-12(13)15/h2-8,17H,1H3,(H2,16,18)
InChIKeyDHXHATPTHATGNO-UHFFFAOYSA-N
MW276.79 g/mol
LogP4.03
Rot. Bonds3

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

3-chloro-4-(4-methylanilino)benzenecarbothioamide (PubChem CID 63086941) has the molecular formula C14H13ClN2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 3-chloro-4-(4-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(4-methylanilino)benzenecarbothioamide
PubChem CID63086941
Molecular FormulaC14H13ClN2S
Molecular Weight276.79 g/mol
Exact Mass276.05
IUPAC Name3-chloro-4-(4-methylanilino)benzenecarbothioamide
SMILESCc1ccc(Nc2ccc(C(N)=S)cc2Cl)cc1
InChIInChI=1S/C14H13ClN2S/c1-9-2-5-11(6-3-9)17-13-7-4-10(14(16)18)8-12(13)15/h2-8,17H,1H3,(H2,16,18)
InChIKeyDHXHATPTHATGNO-UHFFFAOYSA-N
XLogP4.03
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 54.03
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

3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide
CID 63520106
4-(4-tert-butylanilino)-3-chlorobenzenecarbothioamide
CID 63513244
3-chloro-4-(3,5-dichloroanilino)benzenecarbothioamide
CID 63517995
3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide
CID 63086601
3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 63520651
3-chloro-4-(3,4-difluoroanilino)benzenecarbothioamide
CID 63087780
3-chloro-4-(2-chloro-4-iodoanilino)benzenecarbothioamide
CID 107606743
2-chloro-1-N-(4-methylphenyl)benzene-1,4-diamine
CID 43148771
3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide
CID 107635531
4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657727
3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide
CID 79766712
3-chloro-4-(4-fluoro-2-methoxyanilino)benzenecarbothioamide
CID 63087463

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-methylanilino)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(4-methylanilino)benzenecarbothioamide (CID 63086941) is 3-chloro-4-(4-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(4-methylanilino)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(4-methylanilino)benzenecarbothioamide is Cc1ccc(Nc2ccc(C(N)=S)cc2Cl)cc1.
What is the InChIKey of 3-chloro-4-(4-methylanilino)benzenecarbothioamide?
The InChIKey is DHXHATPTHATGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2S/c1-9-2-5-11(6-3-9)17-13-7-4-10(14(16)18)8-12(13)15/h2-8,17H,1H3,(H2,16,18).
What are the key properties of 3-chloro-4-(4-methylanilino)benzenecarbothioamide?
3-chloro-4-(4-methylanilino)benzenecarbothioamide has a molecular weight of 276.79 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 63086941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).