[(3S)-3-(dimethylcarbamoyl)cyclohexyl]-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]carbamic acid

C17H22FN5O4S — CID 87252195

IUPAC[(3S)-3-(dimethylcarbamoyl)cyclohexyl]-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]carbamic acid
SMILESCN(C)C(=O)[C@H]1CCCC(N(NC(=S)C(=O)Nc2ccc(F)cn2)C(=O)O)C1
InChIInChI=1S/C17H22FN5O4S/c1-22(2)16(25)10-4-3-5-12(8-10)23(17(26)27)21-15(28)14(24)20-13-7-6-11(18)9-19-13/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,21,28)(H,26,27)(H,19,20,24)/t10-,12?/m0/s1
InChIKeyGVELGJXGFHOBQU-NUHJPDEHSA-N
MW411.46 g/mol
LogP1.62
Rot. Bonds3

About [(3S)-3-(dimethylcarbamoyl)cyclohexyl]-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]carbamic acid

[(3S)-3-(dimethylcarbamoyl)cyclohexyl]-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]carbamic acid (PubChem CID 87252195) has the molecular formula C17H22FN5O4S and a molecular weight of 411.46 g/mol. Its IUPAC name is [(3S)-3-(dimethylcarbamoyl)cyclohexyl]-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]carbamic acid.

Molecular Properties

Compound Name[(3S)-3-(dimethylcarbamoyl)cyclohexyl]-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]carbamic acid
PubChem CID87252195
Molecular FormulaC17H22FN5O4S
Molecular Weight411.46 g/mol
Exact Mass411.14
IUPAC Name[(3S)-3-(dimethylcarbamoyl)cyclohexyl]-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]carbamic acid
SMILESCN(C)C(=O)[C@H]1CCCC(N(NC(=S)C(=O)Nc2ccc(F)cn2)C(=O)O)C1
InChIInChI=1S/C17H22FN5O4S/c1-22(2)16(25)10-4-3-5-12(8-10)23(17(26)27)21-15(28)14(24)20-13-7-6-11(18)9-19-13/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,21,28)(H,26,27)(H,19,20,24)/t10-,12?/m0/s1
InChIKeyGVELGJXGFHOBQU-NUHJPDEHSA-N
XLogP1.62
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S)-3-(dimethylcarbamoyl)cyclohexyl]-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]carbamic acid with MolForge

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Related Compounds

N-[5-(dimethylcarbamoyl)-2-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 23135496
N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 87252196
N'-(5-chloro-2-pyridinyl)oxamide;N,N-dimethylcyclohexanecarboxamide
CID 142197847
3-(5-fluoro-2-pyridinyl)-1-methyl-1-(1-methylpyrrolidin-3-yl)urea
CID 154764943
3-(5-fluoro-2-pyridinyl)-1-methyl-1-[(3R)-oxolan-3-yl]urea
CID 99597516
2-chloro-N-(5-fluoro-2-pyridinyl)prop-2-enamide
CID 130840916
6-[[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylic acid
CID 89080762
N'-cyclopentyl-N-(5-fluoro-2-pyridinyl)-N'-methylethane-1,2-diamine
CID 63317997
1-(5-fluoro-2-pyridinyl)-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea
CID 99601286
1-[(5-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 65481473
1-acetyl-N-(5-fluoro-2-pyridinyl)piperidine-4-carboxamide
CID 163343949
N-[5-[4-(dimethylamino)anilino]-2-pyridinyl]cyclohexanecarboxamide
CID 113035496

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(dimethylcarbamoyl)cyclohexyl]-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]carbamic acid?
The IUPAC name of [(3S)-3-(dimethylcarbamoyl)cyclohexyl]-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]carbamic acid (CID 87252195) is [(3S)-3-(dimethylcarbamoyl)cyclohexyl]-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]carbamic acid.
What is the SMILES notation for [(3S)-3-(dimethylcarbamoyl)cyclohexyl]-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]carbamic acid?
The canonical SMILES for [(3S)-3-(dimethylcarbamoyl)cyclohexyl]-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]carbamic acid is CN(C)C(=O)[C@H]1CCCC(N(NC(=S)C(=O)Nc2ccc(F)cn2)C(=O)O)C1.
What is the InChIKey of [(3S)-3-(dimethylcarbamoyl)cyclohexyl]-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]carbamic acid?
The InChIKey is GVELGJXGFHOBQU-NUHJPDEHSA-N. The full InChI is InChI=1S/C17H22FN5O4S/c1-22(2)16(25)10-4-3-5-12(8-10)23(17(26)27)21-15(28)14(24)20-13-7-6-11(18)9-19-13/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,21,28)(H,26,27)(H,19,20,24)/t10-,12?/m0/s1.
What are the key properties of [(3S)-3-(dimethylcarbamoyl)cyclohexyl]-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]carbamic acid?
[(3S)-3-(dimethylcarbamoyl)cyclohexyl]-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]carbamic acid has a molecular weight of 411.46 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(dimethylcarbamoyl)cyclohexyl]-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]carbamic acid is sourced from PubChem (CID 87252195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).