4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide

C14H12ClFN2S — CID 107635562

IUPAC4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide
SMILESCc1ccc(Cl)c(Nc2ccc(C(N)=S)c(F)c2)c1
InChIInChI=1S/C14H12ClFN2S/c1-8-2-5-11(15)13(6-8)18-9-3-4-10(14(17)19)12(16)7-9/h2-7,18H,1H3,(H2,17,19)
InChIKeyYISILQBCQJGXCK-UHFFFAOYSA-N
MW294.78 g/mol
LogP4.17
Rot. Bonds3

About 4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide

4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide (PubChem CID 107635562) has the molecular formula C14H12ClFN2S and a molecular weight of 294.78 g/mol. Its IUPAC name is 4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide
PubChem CID107635562
Molecular FormulaC14H12ClFN2S
Molecular Weight294.78 g/mol
Exact Mass294.04
IUPAC Name4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide
SMILESCc1ccc(Cl)c(Nc2ccc(C(N)=S)c(F)c2)c1
InChIInChI=1S/C14H12ClFN2S/c1-8-2-5-11(15)13(6-8)18-9-3-4-10(14(17)19)12(16)7-9/h2-7,18H,1H3,(H2,17,19)
InChIKeyYISILQBCQJGXCK-UHFFFAOYSA-N
XLogP4.17
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 54.17
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-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934675
2-(3,4-dichloroanilino)-5-methylbenzenecarbothioamide
CID 107928397
5-chloro-2-(2-chloro-5-methylanilino)benzenecarbothioamide
CID 107635512
4-(2-chloro-4-iodoanilino)-2-fluorobenzenecarbothioamide
CID 107606762
2-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 55152060
4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide
CID 115367799
4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 114902919
4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 115367816
4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide
CID 63081330
2-(4-fluoro-3-methylanilino)-5-methylbenzenecarbothioamide
CID 107928920
4-(2-chloro-4,6-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 83087566
4-(5-bromo-2,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 102853938

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide (CID 107635562) is 4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide is Cc1ccc(Cl)c(Nc2ccc(C(N)=S)c(F)c2)c1.
What is the InChIKey of 4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide?
The InChIKey is YISILQBCQJGXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2S/c1-8-2-5-11(15)13(6-8)18-9-3-4-10(14(17)19)12(16)7-9/h2-7,18H,1H3,(H2,17,19).
What are the key properties of 4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide?
4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide has a molecular weight of 294.78 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107635562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).