4-[cyclopropyl(thiophen-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide

C15H14F2N2S2 — CID 81286907

IUPAC4-[cyclopropyl(thiophen-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)c(N(Cc2cccs2)C2CC2)c(F)c1
InChIInChI=1S/C15H14F2N2S2/c16-12-6-9(15(18)20)7-13(17)14(12)19(10-3-4-10)8-11-2-1-5-21-11/h1-2,5-7,10H,3-4,8H2,(H2,18,20)
InChIKeyMINIESILPLZZSB-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.83
Rot. Bonds5

About 4-[cyclopropyl(thiophen-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide

4-[cyclopropyl(thiophen-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide (PubChem CID 81286907) has the molecular formula C15H14F2N2S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4-[cyclopropyl(thiophen-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[cyclopropyl(thiophen-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide
PubChem CID81286907
Molecular FormulaC15H14F2N2S2
Molecular Weight324.42 g/mol
Exact Mass324.06
IUPAC Name4-[cyclopropyl(thiophen-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)c(N(Cc2cccs2)C2CC2)c(F)c1
InChIInChI=1S/C15H14F2N2S2/c16-12-6-9(15(18)20)7-13(17)14(12)19(10-3-4-10)8-11-2-1-5-21-11/h1-2,5-7,10H,3-4,8H2,(H2,18,20)
InChIKeyMINIESILPLZZSB-UHFFFAOYSA-N
XLogP3.83
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopropyl(thiophen-2-ylmethyl)amino]pyridine-3-carbothioamide
CID 61449471
2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzenecarbothioamide
CID 114882097
3-N-cyclopropyl-5-fluoro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 54948508
2-(chloromethyl)-N-cyclopropyl-6-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 114067735
4-[ethyl(thiophen-2-ylmethyl)amino]-3-fluorobenzenecarbothioamide
CID 61437463
4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61436627
4-amino-3-[cyclopropyl(thiophen-2-ylmethyl)amino]benzamide
CID 63356225
1-[2-[cyclopropyl(thiophen-2-ylmethyl)amino]-5-fluorophenyl]ethanone
CID 61449250
4-[(1R)-1-aminoethyl]-N-cyclopropyl-2-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 63368648
4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-2-fluoroaniline
CID 63188821
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-6-methylpyridine-4-carboximidamide
CID 114768951
2-[cyclopropyl(thiophen-2-ylmethyl)amino]pyrimidine-5-carboxylic acid
CID 113387731

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(thiophen-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-[cyclopropyl(thiophen-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide (CID 81286907) is 4-[cyclopropyl(thiophen-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[cyclopropyl(thiophen-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[cyclopropyl(thiophen-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide is NC(=S)c1cc(F)c(N(Cc2cccs2)C2CC2)c(F)c1.
What is the InChIKey of 4-[cyclopropyl(thiophen-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide?
The InChIKey is MINIESILPLZZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2S2/c16-12-6-9(15(18)20)7-13(17)14(12)19(10-3-4-10)8-11-2-1-5-21-11/h1-2,5-7,10H,3-4,8H2,(H2,18,20).
What are the key properties of 4-[cyclopropyl(thiophen-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide?
4-[cyclopropyl(thiophen-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide has a molecular weight of 324.42 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(thiophen-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 81286907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).