4-(2,6-dichloro-3-methylanilino)-3,5-difluorobenzenecarbothioamide

C14H10Cl2F2N2S — CID 81285280

IUPAC4-(2,6-dichloro-3-methylanilino)-3,5-difluorobenzenecarbothioamide
SMILESCc1ccc(Cl)c(Nc2c(F)cc(C(N)=S)cc2F)c1Cl
InChIInChI=1S/C14H10Cl2F2N2S/c1-6-2-3-8(15)12(11(6)16)20-13-9(17)4-7(14(19)21)5-10(13)18/h2-5,20H,1H3,(H2,19,21)
InChIKeyNCRQNXNCWLCTCX-UHFFFAOYSA-N
MW347.22 g/mol
LogP4.96
Rot. Bonds3

About 4-(2,6-dichloro-3-methylanilino)-3,5-difluorobenzenecarbothioamide

4-(2,6-dichloro-3-methylanilino)-3,5-difluorobenzenecarbothioamide (PubChem CID 81285280) has the molecular formula C14H10Cl2F2N2S and a molecular weight of 347.22 g/mol. Its IUPAC name is 4-(2,6-dichloro-3-methylanilino)-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2,6-dichloro-3-methylanilino)-3,5-difluorobenzenecarbothioamide
PubChem CID81285280
Molecular FormulaC14H10Cl2F2N2S
Molecular Weight347.22 g/mol
Exact Mass345.99
IUPAC Name4-(2,6-dichloro-3-methylanilino)-3,5-difluorobenzenecarbothioamide
SMILESCc1ccc(Cl)c(Nc2c(F)cc(C(N)=S)cc2F)c1Cl
InChIInChI=1S/C14H10Cl2F2N2S/c1-6-2-3-8(15)12(11(6)16)20-13-9(17)4-7(14(19)21)5-10(13)18/h2-5,20H,1H3,(H2,19,21)
InChIKeyNCRQNXNCWLCTCX-UHFFFAOYSA-N
XLogP4.96
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 54.96
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-(3,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide
CID 81286157
4-(2,5-dimethylanilino)-3,5-difluorobenzenecarbothioamide
CID 81286810
3,5-difluoro-4-(4-propan-2-ylanilino)benzenecarbothioamide
CID 81286333
3,5-difluoro-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 81285598
4-(4-chloro-2-iodoanilino)-3,5-difluorobenzenecarbothioamide
CID 107635599
4-(5-chloro-2-methoxyanilino)-3,5-difluorobenzenecarbothioamide
CID 81286336
2-bromo-6-(2,6-dichloro-3-methylanilino)benzenecarbothioamide
CID 114881787
4-[(2,6-dimethyl-3-pyridinyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286283
4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide
CID 104727259
4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide
CID 107635458
4-(3-bromo-5-methylanilino)-3,5-difluorobenzenecarbothioamide
CID 107583711
3,5-difluoro-4-(2-iodoanilino)benzenecarbothioamide
CID 81285568

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichloro-3-methylanilino)-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-(2,6-dichloro-3-methylanilino)-3,5-difluorobenzenecarbothioamide (CID 81285280) is 4-(2,6-dichloro-3-methylanilino)-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2,6-dichloro-3-methylanilino)-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(2,6-dichloro-3-methylanilino)-3,5-difluorobenzenecarbothioamide is Cc1ccc(Cl)c(Nc2c(F)cc(C(N)=S)cc2F)c1Cl.
What is the InChIKey of 4-(2,6-dichloro-3-methylanilino)-3,5-difluorobenzenecarbothioamide?
The InChIKey is NCRQNXNCWLCTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F2N2S/c1-6-2-3-8(15)12(11(6)16)20-13-9(17)4-7(14(19)21)5-10(13)18/h2-5,20H,1H3,(H2,19,21).
What are the key properties of 4-(2,6-dichloro-3-methylanilino)-3,5-difluorobenzenecarbothioamide?
4-(2,6-dichloro-3-methylanilino)-3,5-difluorobenzenecarbothioamide has a molecular weight of 347.22 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichloro-3-methylanilino)-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 81285280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).