4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide

C13H9ClF2N2S — CID 63081330

IUPAC4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1Nc1ccc(F)c(F)c1
InChIInChI=1S/C13H9ClF2N2S/c14-7-1-3-9(13(17)19)12(5-7)18-8-2-4-10(15)11(16)6-8/h1-6,18H,(H2,17,19)
InChIKeyHFCQXNIXQFZCMF-UHFFFAOYSA-N
MW298.75 g/mol
LogP4.00
Rot. Bonds3

About 4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide

4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide (PubChem CID 63081330) has the molecular formula C13H9ClF2N2S and a molecular weight of 298.75 g/mol. Its IUPAC name is 4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide
PubChem CID63081330
Molecular FormulaC13H9ClF2N2S
Molecular Weight298.75 g/mol
Exact Mass298.01
IUPAC Name4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1Nc1ccc(F)c(F)c1
InChIInChI=1S/C13H9ClF2N2S/c14-7-1-3-9(13(17)19)12(5-7)18-8-2-4-10(15)11(16)6-8/h1-6,18H,(H2,17,19)
InChIKeyHFCQXNIXQFZCMF-UHFFFAOYSA-N
XLogP4.00
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 54.00
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-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide
CID 55222534
4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide
CID 63513763
4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 115367816
4-chloro-2-[4-(trifluoromethyl)anilino]benzenecarbothioamide
CID 63519560
4-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 79050119
4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide
CID 115367799
4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 114902919
2-(4-bromo-3-methylanilino)-4-chlorobenzenecarbothioamide
CID 63519036
4-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934675
4-bromo-2-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 114902784
4-chloro-2-(2,3,5-trifluoroanilino)benzenecarbothioamide
CID 63093682
3-chloro-4-(3,4-difluoroanilino)benzenecarbothioamide
CID 63087780

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide (CID 63081330) is 4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide is NC(=S)c1ccc(Cl)cc1Nc1ccc(F)c(F)c1.
What is the InChIKey of 4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide?
The InChIKey is HFCQXNIXQFZCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2S/c14-7-1-3-9(13(17)19)12(5-7)18-8-2-4-10(15)11(16)6-8/h1-6,18H,(H2,17,19).
What are the key properties of 4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide?
4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide has a molecular weight of 298.75 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide is sourced from PubChem (CID 63081330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).