4-(5-chloro-2-methoxyanilino)-2,3-difluorobenzenecarbothioamide

C14H11ClF2N2OS — CID 107934397

IUPAC4-(5-chloro-2-methoxyanilino)-2,3-difluorobenzenecarbothioamide
SMILESCOc1ccc(Cl)cc1Nc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C14H11ClF2N2OS/c1-20-11-5-2-7(15)6-10(11)19-9-4-3-8(14(18)21)12(16)13(9)17/h2-6,19H,1H3,(H2,18,21)
InChIKeyYSFUQPZZCZJPEY-UHFFFAOYSA-N
MW328.77 g/mol
LogP4.00
Rot. Bonds4

About 4-(5-chloro-2-methoxyanilino)-2,3-difluorobenzenecarbothioamide

4-(5-chloro-2-methoxyanilino)-2,3-difluorobenzenecarbothioamide (PubChem CID 107934397) has the molecular formula C14H11ClF2N2OS and a molecular weight of 328.77 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxyanilino)-2,3-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(5-chloro-2-methoxyanilino)-2,3-difluorobenzenecarbothioamide
PubChem CID107934397
Molecular FormulaC14H11ClF2N2OS
Molecular Weight328.77 g/mol
Exact Mass328.02
IUPAC Name4-(5-chloro-2-methoxyanilino)-2,3-difluorobenzenecarbothioamide
SMILESCOc1ccc(Cl)cc1Nc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C14H11ClF2N2OS/c1-20-11-5-2-7(15)6-10(11)19-9-4-3-8(14(18)21)12(16)13(9)17/h2-6,19H,1H3,(H2,18,21)
InChIKeyYSFUQPZZCZJPEY-UHFFFAOYSA-N
XLogP4.00
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide
CID 115367799
4-(4-chloro-2-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934681
2-(5-bromo-2-methoxyanilino)-5-chlorobenzenecarbothioamide
CID 63518556
4-(5-chloro-2-methoxyanilino)-3,5-difluorobenzenecarbothioamide
CID 81286336
5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
CID 62494355
4-(3-chloroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934419
5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide
CID 62494029
2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide
CID 107635624
4-chloro-2-(4-fluoro-2-methylanilino)benzenecarbothioamide
CID 63518182
4-chloro-2-(2,3,5-trifluoroanilino)benzenecarbothioamide
CID 63093682
5-chloro-2-(2-fluoro-4-methylanilino)benzenecarbothioamide
CID 63518880
5-chloro-2-(2-fluoro-5-methylanilino)benzenecarbothioamide
CID 55224997

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxyanilino)-2,3-difluorobenzenecarbothioamide?
The IUPAC name of 4-(5-chloro-2-methoxyanilino)-2,3-difluorobenzenecarbothioamide (CID 107934397) is 4-(5-chloro-2-methoxyanilino)-2,3-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(5-chloro-2-methoxyanilino)-2,3-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(5-chloro-2-methoxyanilino)-2,3-difluorobenzenecarbothioamide is COc1ccc(Cl)cc1Nc1ccc(C(N)=S)c(F)c1F.
What is the InChIKey of 4-(5-chloro-2-methoxyanilino)-2,3-difluorobenzenecarbothioamide?
The InChIKey is YSFUQPZZCZJPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N2OS/c1-20-11-5-2-7(15)6-10(11)19-9-4-3-8(14(18)21)12(16)13(9)17/h2-6,19H,1H3,(H2,18,21).
What are the key properties of 4-(5-chloro-2-methoxyanilino)-2,3-difluorobenzenecarbothioamide?
4-(5-chloro-2-methoxyanilino)-2,3-difluorobenzenecarbothioamide has a molecular weight of 328.77 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methoxyanilino)-2,3-difluorobenzenecarbothioamide is sourced from PubChem (CID 107934397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).