2-(4-carbamothioyl-N-cyclopentyl-2,3-difluoroanilino)acetamide

C14H17F2N3OS — CID 107934762

IUPAC2-(4-carbamothioyl-N-cyclopentyl-2,3-difluoroanilino)acetamide
SMILESNC(=O)CN(c1ccc(C(N)=S)c(F)c1F)C1CCCC1
InChIInChI=1S/C14H17F2N3OS/c15-12-9(14(18)21)5-6-10(13(12)16)19(7-11(17)20)8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H2,17,20)(H2,18,21)
InChIKeyXPINGJGEWQHGNV-UHFFFAOYSA-N
MW313.37 g/mol
LogP1.83
Rot. Bonds5

About 2-(4-carbamothioyl-N-cyclopentyl-2,3-difluoroanilino)acetamide

2-(4-carbamothioyl-N-cyclopentyl-2,3-difluoroanilino)acetamide (PubChem CID 107934762) has the molecular formula C14H17F2N3OS and a molecular weight of 313.37 g/mol. Its IUPAC name is 2-(4-carbamothioyl-N-cyclopentyl-2,3-difluoroanilino)acetamide.

Molecular Properties

Compound Name2-(4-carbamothioyl-N-cyclopentyl-2,3-difluoroanilino)acetamide
PubChem CID107934762
Molecular FormulaC14H17F2N3OS
Molecular Weight313.37 g/mol
Exact Mass313.11
IUPAC Name2-(4-carbamothioyl-N-cyclopentyl-2,3-difluoroanilino)acetamide
SMILESNC(=O)CN(c1ccc(C(N)=S)c(F)c1F)C1CCCC1
InChIInChI=1S/C14H17F2N3OS/c15-12-9(14(18)21)5-6-10(13(12)16)19(7-11(17)20)8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H2,17,20)(H2,18,21)
InChIKeyXPINGJGEWQHGNV-UHFFFAOYSA-N
XLogP1.83
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide
CID 114017810
4-[cyclohexyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934411
4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935277
4-[cyclopentyl(ethyl)amino]-2,3-difluorobenzoic acid
CID 107935599
2-[2-(aminomethyl)-N-cyclopentyl-4-fluoroanilino]acetamide
CID 54989142
4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935357
2-[(5-carbamothioyl-2-pyridinyl)-cyclopentylamino]acetamide
CID 54988862
2-[cyclohexyl(2-hydroxyethyl)amino]-5-fluorobenzenecarbothioamide
CID 63672687
2-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzenecarbothioamide
CID 107534949
4-[ethyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934512
methyl 2-(4-carbamothioyl-2,3-difluoro-N-propan-2-ylanilino)acetate
CID 107934795
2-[(3-bromo-4-pyridinyl)-cyclopentylamino]acetamide
CID 104778295

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioyl-N-cyclopentyl-2,3-difluoroanilino)acetamide?
The IUPAC name of 2-(4-carbamothioyl-N-cyclopentyl-2,3-difluoroanilino)acetamide (CID 107934762) is 2-(4-carbamothioyl-N-cyclopentyl-2,3-difluoroanilino)acetamide.
What is the SMILES notation for 2-(4-carbamothioyl-N-cyclopentyl-2,3-difluoroanilino)acetamide?
The canonical SMILES for 2-(4-carbamothioyl-N-cyclopentyl-2,3-difluoroanilino)acetamide is NC(=O)CN(c1ccc(C(N)=S)c(F)c1F)C1CCCC1.
What is the InChIKey of 2-(4-carbamothioyl-N-cyclopentyl-2,3-difluoroanilino)acetamide?
The InChIKey is XPINGJGEWQHGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3OS/c15-12-9(14(18)21)5-6-10(13(12)16)19(7-11(17)20)8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H2,17,20)(H2,18,21).
What are the key properties of 2-(4-carbamothioyl-N-cyclopentyl-2,3-difluoroanilino)acetamide?
2-(4-carbamothioyl-N-cyclopentyl-2,3-difluoroanilino)acetamide has a molecular weight of 313.37 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioyl-N-cyclopentyl-2,3-difluoroanilino)acetamide is sourced from PubChem (CID 107934762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).