1-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea

C22H24N4O2S — CID 8742136

IUPAC1-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@@H]1NC(=S)NNC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIInChI=1S/C22H24N4O2S/c1-14-7-2-4-9-17(14)24-22(29)26-25-21(27)16-13-19(20-11-6-12-28-20)23-18-10-5-3-8-15(16)18/h3,5-6,8,10-14,17H,2,4,7,9H2,1H3,(H,25,27)(H2,24,26,29)/t14-,17-/m0/s1
InChIKeyAFEDULXAEXELJN-YOEHRIQHSA-N
MW408.53 g/mol
LogP4.18
Rot. Bonds3

About 1-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea

1-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea (PubChem CID 8742136) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
PubChem CID8742136
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name1-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@@H]1NC(=S)NNC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIInChI=1S/C22H24N4O2S/c1-14-7-2-4-9-17(14)24-22(29)26-25-21(27)16-13-19(20-11-6-12-28-20)23-18-10-5-3-8-15(16)18/h3,5-6,8,10-14,17H,2,4,7,9H2,1H3,(H,25,27)(H2,24,26,29)/t14-,17-/m0/s1
InChIKeyAFEDULXAEXELJN-YOEHRIQHSA-N
XLogP4.18
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea with MolForge

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Related Compounds

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 7395376
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2-methylquinoline-4-carbonyl)amino]thiourea
CID 11946049
2-(furan-2-yl)-N'-[3-(trifluoromethyl)cyclohexanecarbonyl]quinoline-4-carbohydrazide
CID 55789686
2-(furan-2-yl)-N-[[(2S)-2-methylcyclohexylidene]amino]quinoline-4-carboxamide
CID 9214481
1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669519
N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-2-(furan-2-yl)quinoline-4-carbohydrazide
CID 6598868
N-tert-butyl-2-(furan-2-yl)quinoline-4-carboxamide
CID 3611196
1-[3-(dimethylsulfamoyl)phenyl]-3-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]thiourea
CID 42992799
1-[(2-chlorobenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8657236
N'-(1-benzofuran-2-carbonyl)-2-(furan-2-yl)quinoline-4-carbohydrazide
CID 2469170
2-(furan-2-yl)-N'-(1-propylsulfonylpiperidine-3-carbonyl)quinoline-4-carbohydrazide
CID 55913391
N-(1-benzylpiperidin-1-ium-4-yl)-2-(furan-2-yl)quinoline-4-carboxamide
CID 2425720

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea (CID 8742136) is 1-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea is C[C@H]1CCCC[C@@H]1NC(=S)NNC(=O)c1cc(-c2ccco2)nc2ccccc12.
What is the InChIKey of 1-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is AFEDULXAEXELJN-YOEHRIQHSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-14-7-2-4-9-17(14)24-22(29)26-25-21(27)16-13-19(20-11-6-12-28-20)23-18-10-5-3-8-15(16)18/h3,5-6,8,10-14,17H,2,4,7,9H2,1H3,(H,25,27)(H2,24,26,29)/t14-,17-/m0/s1.
What are the key properties of 1-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
1-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 408.53 g/mol, XLogP of 4.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8742136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).