4-[1-cyclopropylethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide

C13H16F2N2S — CID 81286737

IUPAC4-[1-cyclopropylethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
SMILESCC(C1CC1)N(C)c1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C13H16F2N2S/c1-7(8-3-4-8)17(2)12-10(14)5-9(13(16)18)6-11(12)15/h5-8H,3-4H2,1-2H3,(H2,16,18)
InChIKeyZTGCUJJHBRBBNK-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.83
Rot. Bonds4

About 4-[1-cyclopropylethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide

4-[1-cyclopropylethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide (PubChem CID 81286737) has the molecular formula C13H16F2N2S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-[1-cyclopropylethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[1-cyclopropylethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
PubChem CID81286737
Molecular FormulaC13H16F2N2S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name4-[1-cyclopropylethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
SMILESCC(C1CC1)N(C)c1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C13H16F2N2S/c1-7(8-3-4-8)17(2)12-10(14)5-9(13(16)18)6-11(12)15/h5-8H,3-4H2,1-2H3,(H2,16,18)
InChIKeyZTGCUJJHBRBBNK-UHFFFAOYSA-N
XLogP2.83
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1-cyclopropylethyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286076
4-[cycloheptyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286544
3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 43569173
3,5-difluoro-4-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
CID 103495699
2-[1-cyclopropylethyl(methyl)amino]-5-fluorobenzenecarbothioamide
CID 55232697
N-(1-cyclopropylethyl)-2,6-difluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 63052624
4-[ethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286537
4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide
CID 81286738
4-[(cyclopropylamino)methyl]-N-(1-cyclopropylethyl)-2,6-difluoro-N-methylaniline
CID 63052625
4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286824
3,5-difluoro-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide
CID 81285183
2-[1-cyclopropylethyl(methyl)amino]-5-methylbenzenecarbothioamide
CID 107928569

Frequently Asked Questions

What is the IUPAC name of 4-[1-cyclopropylethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-[1-cyclopropylethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide (CID 81286737) is 4-[1-cyclopropylethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[1-cyclopropylethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[1-cyclopropylethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide is CC(C1CC1)N(C)c1c(F)cc(C(N)=S)cc1F.
What is the InChIKey of 4-[1-cyclopropylethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide?
The InChIKey is ZTGCUJJHBRBBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2S/c1-7(8-3-4-8)17(2)12-10(14)5-9(13(16)18)6-11(12)15/h5-8H,3-4H2,1-2H3,(H2,16,18).
What are the key properties of 4-[1-cyclopropylethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide?
4-[1-cyclopropylethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide has a molecular weight of 270.35 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyclopropylethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 81286737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).