N-[[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]cyclohexyl]carbamothioyl]furan-2-carboxamide

C23H34N4O3S — CID 140557245

IUPACN-[[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]cyclohexyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)NC1CCC(N2CCN(C(=O)C3CCCCC3)CC2)CC1)c1ccco1
InChIInChI=1S/C23H34N4O3S/c28-21(20-7-4-16-30-20)25-23(31)24-18-8-10-19(11-9-18)26-12-14-27(15-13-26)22(29)17-5-2-1-3-6-17/h4,7,16-19H,1-3,5-6,8-15H2,(H2,24,25,28,31)
InChIKeyQCDMZWUKASAPAH-UHFFFAOYSA-N
MW446.62 g/mol
LogP2.92
Rot. Bonds4

About N-[[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]cyclohexyl]carbamothioyl]furan-2-carboxamide

N-[[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]cyclohexyl]carbamothioyl]furan-2-carboxamide (PubChem CID 140557245) has the molecular formula C23H34N4O3S and a molecular weight of 446.62 g/mol. Its IUPAC name is N-[[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]cyclohexyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]cyclohexyl]carbamothioyl]furan-2-carboxamide
PubChem CID140557245
Molecular FormulaC23H34N4O3S
Molecular Weight446.62 g/mol
Exact Mass446.24
IUPAC NameN-[[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]cyclohexyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)NC1CCC(N2CCN(C(=O)C3CCCCC3)CC2)CC1)c1ccco1
InChIInChI=1S/C23H34N4O3S/c28-21(20-7-4-16-30-20)25-23(31)24-18-8-10-19(11-9-18)26-12-14-27(15-13-26)22(29)17-5-2-1-3-6-17/h4,7,16-19H,1-3,5-6,8-15H2,(H2,24,25,28,31)
InChIKeyQCDMZWUKASAPAH-UHFFFAOYSA-N
XLogP2.92
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]cyclohexyl]carbamothioyl]furan-2-carboxamide with MolForge

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Related Compounds

1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 43075806
N-cyclooctylfuran-2-carboxamide
CID 790432
cyclobutyl-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 113005207
cyclobutyl-(4-cycloheptylpiperazin-1-yl)methanone
CID 113074947
N-(furan-2-carbonyl)pyrrolidine-1-carboxamide
CID 110865962
N-cycloheptyl-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide
CID 108530988
N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]furan-2-carboxamide
CID 94121408
N-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]furan-2-carboxamide
CID 11916086
N-[4-(cyclohexanecarbonylamino)phenyl]furan-2-carboxamide
CID 3149814
[4-(cycloheptylamino)piperidin-1-yl]-(furan-2-yl)methanone
CID 71896264
[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 112815528
N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]furan-2-carboxamide
CID 2329057

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]cyclohexyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]cyclohexyl]carbamothioyl]furan-2-carboxamide (CID 140557245) is N-[[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]cyclohexyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]cyclohexyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]cyclohexyl]carbamothioyl]furan-2-carboxamide is O=C(NC(=S)NC1CCC(N2CCN(C(=O)C3CCCCC3)CC2)CC1)c1ccco1.
What is the InChIKey of N-[[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]cyclohexyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is QCDMZWUKASAPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S/c28-21(20-7-4-16-30-20)25-23(31)24-18-8-10-19(11-9-18)26-12-14-27(15-13-26)22(29)17-5-2-1-3-6-17/h4,7,16-19H,1-3,5-6,8-15H2,(H2,24,25,28,31).
What are the key properties of N-[[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]cyclohexyl]carbamothioyl]furan-2-carboxamide?
N-[[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]cyclohexyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 446.62 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]cyclohexyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 140557245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).