4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carbothioamide

C17H19N3O3S — CID 709304

IUPAC4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C17H19N3O3S/c1-22-14-6-4-13(5-7-14)18-17(24)20-10-8-19(9-11-20)16(21)15-3-2-12-23-15/h2-7,12H,8-11H2,1H3,(H,18,24)
InChIKeySNZLNDOMNMJIPH-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.44
Rot. Bonds3

About 4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carbothioamide

4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 709304) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID709304
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C17H19N3O3S/c1-22-14-6-4-13(5-7-14)18-17(24)20-10-8-19(9-11-20)16(21)15-3-2-12-23-15/h2-7,12H,8-11H2,1H3,(H,18,24)
InChIKeySNZLNDOMNMJIPH-UHFFFAOYSA-N
XLogP2.44
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4'-Methoxy-2-furanilide
CID 303388
N-(2-(4-(2-Oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)furan-2-carboxamide
CID 21428857
8-(furan-2-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 72376215
1-[1-(3-Methylfuran-2-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 118409083
1-[1-(3-Methylfuran-2-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 118409145
1-(2-Furoyl)-4-(2-methoxyphenyl)piperazine
CID 595810
5-(2-Furanylmethyl)tetrahydro-1-phenyl-1,3,5-triazine-2(1H)-thione
CID 754478
N-[(4-ethoxyphenyl)carbamothioyl]furan-2-carboxamide
CID 806449
N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-N'-(4-methoxyphenyl)oxamide
CID 3127685
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]furan-2-carboxamide
CID 10735128
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]furan-2-carboxamide;hydrochloride
CID 44585363
2-[4-(Furan-2-carbonyl)-piperazin-1-yl]-N-phenyl-acetamide
CID 773151

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carbothioamide (CID 709304) is 4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carbothioamide is COc1ccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)cc1.
What is the InChIKey of 4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is SNZLNDOMNMJIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-22-14-6-4-13(5-7-14)18-17(24)20-10-8-19(9-11-20)16(21)15-3-2-12-23-15/h2-7,12H,8-11H2,1H3,(H,18,24).
What are the key properties of 4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carbothioamide?
4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 345.42 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 709304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).