N-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

C15H13FN2OS — CID 95194718

IUPACN-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(N[C@H]1C[C@H]1c1cccc(F)c1)c1ccc[nH]c1=S
InChIInChI=1S/C15H13FN2OS/c16-10-4-1-3-9(7-10)12-8-13(12)18-14(19)11-5-2-6-17-15(11)20/h1-7,12-13H,8H2,(H,17,20)(H,18,19)/t12-,13-/m0/s1
InChIKeyRNMWERMSLUZCMP-STQMWFEESA-N
MW288.35 g/mol
LogP3.17
Rot. Bonds3

About N-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

N-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 95194718) has the molecular formula C15H13FN2OS and a molecular weight of 288.35 g/mol. Its IUPAC name is N-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID95194718
Molecular FormulaC15H13FN2OS
Molecular Weight288.35 g/mol
Exact Mass288.07
IUPAC NameN-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(N[C@H]1C[C@H]1c1cccc(F)c1)c1ccc[nH]c1=S
InChIInChI=1S/C15H13FN2OS/c16-10-4-1-3-9(7-10)12-8-13(12)18-14(19)11-5-2-6-17-15(11)20/h1-7,12-13H,8H2,(H,17,20)(H,18,19)/t12-,13-/m0/s1
InChIKeyRNMWERMSLUZCMP-STQMWFEESA-N
XLogP3.17
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.17
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

N-[2-(3-fluorophenyl)cyclopropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 71883968
N-[2-(3-fluorophenyl)cyclopropyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 75364366
5-cyclopropyl-N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-1H-pyrazole-3-carboxamide
CID 99784094
5-fluoro-2-hydroxy-N-(2-phenylcyclopropyl)benzamide
CID 79881801
cis-(1R,2S)-2-[[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124779019
(2R)-2-amino-N-[2-(3-fluorophenyl)cyclopropyl]propanamide
CID 119305805
1-[[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 129380118
N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 56782524
2-[3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid
CID 120613723
[(3R,4S)-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamic acid
CID 71014411
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 134012243
(2R)-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-2-propan-2-ylsulfonylpropanamide
CID 95179447

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 95194718) is N-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is O=C(N[C@H]1C[C@H]1c1cccc(F)c1)c1ccc[nH]c1=S.
What is the InChIKey of N-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is RNMWERMSLUZCMP-STQMWFEESA-N. The full InChI is InChI=1S/C15H13FN2OS/c16-10-4-1-3-9(7-10)12-8-13(12)18-14(19)11-5-2-6-17-15(11)20/h1-7,12-13H,8H2,(H,17,20)(H,18,19)/t12-,13-/m0/s1.
What are the key properties of N-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 288.35 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 95194718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).