3,5-difluoro-4-(4-propan-2-ylanilino)benzenecarbothioamide

C16H16F2N2S — CID 81286333

IUPAC3,5-difluoro-4-(4-propan-2-ylanilino)benzenecarbothioamide
SMILESCC(C)c1ccc(Nc2c(F)cc(C(N)=S)cc2F)cc1
InChIInChI=1S/C16H16F2N2S/c1-9(2)10-3-5-12(6-4-10)20-15-13(17)7-11(16(19)21)8-14(15)18/h3-9,20H,1-2H3,(H2,19,21)
InChIKeyPHCOJWHJDJMPNP-UHFFFAOYSA-N
MW306.38 g/mol
LogP4.47
Rot. Bonds4

About 3,5-difluoro-4-(4-propan-2-ylanilino)benzenecarbothioamide

3,5-difluoro-4-(4-propan-2-ylanilino)benzenecarbothioamide (PubChem CID 81286333) has the molecular formula C16H16F2N2S and a molecular weight of 306.38 g/mol. Its IUPAC name is 3,5-difluoro-4-(4-propan-2-ylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name3,5-difluoro-4-(4-propan-2-ylanilino)benzenecarbothioamide
PubChem CID81286333
Molecular FormulaC16H16F2N2S
Molecular Weight306.38 g/mol
Exact Mass306.10
IUPAC Name3,5-difluoro-4-(4-propan-2-ylanilino)benzenecarbothioamide
SMILESCC(C)c1ccc(Nc2c(F)cc(C(N)=S)cc2F)cc1
InChIInChI=1S/C16H16F2N2S/c1-9(2)10-3-5-12(6-4-10)20-15-13(17)7-11(16(19)21)8-14(15)18/h3-9,20H,1-2H3,(H2,19,21)
InChIKeyPHCOJWHJDJMPNP-UHFFFAOYSA-N
XLogP4.47
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 54.47
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-(3-bromo-5-methylanilino)-3,5-difluorobenzenecarbothioamide
CID 107583711
4-(2,6-dichloro-3-methylanilino)-3,5-difluorobenzenecarbothioamide
CID 81285280
4-(2,5-dimethylanilino)-3,5-difluorobenzenecarbothioamide
CID 81286810
4-(5-chloro-2-methoxyanilino)-3,5-difluorobenzenecarbothioamide
CID 81286336
4-(4-propan-2-ylanilino)pyridine-2-carbothioamide
CID 55157612
1-N,4-N-bis(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 71359938
4-[(2,6-dimethyl-3-pyridinyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286283
3,5-difluoro-4-(2-iodoanilino)benzenecarbothioamide
CID 81285568
3,5-difluoro-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 81285598
4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide
CID 107635458
4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzenecarbothioamide
CID 81286441

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(4-propan-2-ylanilino)benzenecarbothioamide?
The IUPAC name of 3,5-difluoro-4-(4-propan-2-ylanilino)benzenecarbothioamide (CID 81286333) is 3,5-difluoro-4-(4-propan-2-ylanilino)benzenecarbothioamide.
What is the SMILES notation for 3,5-difluoro-4-(4-propan-2-ylanilino)benzenecarbothioamide?
The canonical SMILES for 3,5-difluoro-4-(4-propan-2-ylanilino)benzenecarbothioamide is CC(C)c1ccc(Nc2c(F)cc(C(N)=S)cc2F)cc1.
What is the InChIKey of 3,5-difluoro-4-(4-propan-2-ylanilino)benzenecarbothioamide?
The InChIKey is PHCOJWHJDJMPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2S/c1-9(2)10-3-5-12(6-4-10)20-15-13(17)7-11(16(19)21)8-14(15)18/h3-9,20H,1-2H3,(H2,19,21).
What are the key properties of 3,5-difluoro-4-(4-propan-2-ylanilino)benzenecarbothioamide?
3,5-difluoro-4-(4-propan-2-ylanilino)benzenecarbothioamide has a molecular weight of 306.38 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(4-propan-2-ylanilino)benzenecarbothioamide is sourced from PubChem (CID 81286333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).