4-(2-ethyl-6-methylanilino)-2,3-difluorobenzenecarbothioamide

C16H16F2N2S — CID 107934360

IUPAC4-(2-ethyl-6-methylanilino)-2,3-difluorobenzenecarbothioamide
SMILESCCc1cccc(C)c1Nc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C16H16F2N2S/c1-3-10-6-4-5-9(2)15(10)20-12-8-7-11(16(19)21)13(17)14(12)18/h4-8,20H,3H2,1-2H3,(H2,19,21)
InChIKeyZWUOXGJIDLEVTC-UHFFFAOYSA-N
MW306.38 g/mol
LogP4.21
Rot. Bonds4

About 4-(2-ethyl-6-methylanilino)-2,3-difluorobenzenecarbothioamide

4-(2-ethyl-6-methylanilino)-2,3-difluorobenzenecarbothioamide (PubChem CID 107934360) has the molecular formula C16H16F2N2S and a molecular weight of 306.38 g/mol. Its IUPAC name is 4-(2-ethyl-6-methylanilino)-2,3-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-ethyl-6-methylanilino)-2,3-difluorobenzenecarbothioamide
PubChem CID107934360
Molecular FormulaC16H16F2N2S
Molecular Weight306.38 g/mol
Exact Mass306.10
IUPAC Name4-(2-ethyl-6-methylanilino)-2,3-difluorobenzenecarbothioamide
SMILESCCc1cccc(C)c1Nc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C16H16F2N2S/c1-3-10-6-4-5-9(2)15(10)20-12-8-7-11(16(19)21)13(17)14(12)18/h4-8,20H,3H2,1-2H3,(H2,19,21)
InChIKeyZWUOXGJIDLEVTC-UHFFFAOYSA-N
XLogP4.21
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 ≤ 54.21
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

2-(2-ethyl-6-methylanilino)-4-methoxybenzenecarbothioamide
CID 81296395
3-(2-ethyl-6-methylanilino)pyridine-4-carbothioamide
CID 114288025
2-(2-ethyl-6-methylanilino)-6-methylpyridine-3-carbothioamide
CID 63513755
4-(2-ethyl-6-methylanilino)-2,3-difluorobenzonitrile
CID 107933149
5-amino-2-(2-ethyl-6-methylanilino)benzamide
CID 61313663
2-(2,6-dimethylanilino)-3-ethylbenzamide
CID 21484509
6-(2-ethyl-6-methylanilino)pyridine-2-carbothioamide
CID 64588022
4-(2-ethyl-6-methylanilino)-3-fluorobenzoic acid
CID 82306613
4-(3-ethylpentan-3-ylamino)-2,3-difluorobenzenecarbothioamide
CID 107935049
2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107534736
4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide
CID 107934438
2-bromo-3-fluoro-4-(2-propylanilino)benzenecarbothioamide
CID 107534872

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-6-methylanilino)-2,3-difluorobenzenecarbothioamide?
The IUPAC name of 4-(2-ethyl-6-methylanilino)-2,3-difluorobenzenecarbothioamide (CID 107934360) is 4-(2-ethyl-6-methylanilino)-2,3-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2-ethyl-6-methylanilino)-2,3-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(2-ethyl-6-methylanilino)-2,3-difluorobenzenecarbothioamide is CCc1cccc(C)c1Nc1ccc(C(N)=S)c(F)c1F.
What is the InChIKey of 4-(2-ethyl-6-methylanilino)-2,3-difluorobenzenecarbothioamide?
The InChIKey is ZWUOXGJIDLEVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2S/c1-3-10-6-4-5-9(2)15(10)20-12-8-7-11(16(19)21)13(17)14(12)18/h4-8,20H,3H2,1-2H3,(H2,19,21).
What are the key properties of 4-(2-ethyl-6-methylanilino)-2,3-difluorobenzenecarbothioamide?
4-(2-ethyl-6-methylanilino)-2,3-difluorobenzenecarbothioamide has a molecular weight of 306.38 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-6-methylanilino)-2,3-difluorobenzenecarbothioamide is sourced from PubChem (CID 107934360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).