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

C23H23N3O2S — CID 3573724

IUPACN-benzhydryl-4-(furan-2-carbonyl)piperazine-1-carbothioamide
SMILESO=C(c1ccco1)N1CCN(C(=S)NC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H23N3O2S/c27-22(20-12-7-17-28-20)25-13-15-26(16-14-25)23(29)24-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-12,17,21H,13-16H2,(H,24,29)
InChIKeyYWEGLJZFXGVRFY-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.70
Rot. Bonds4

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

N-benzhydryl-4-(furan-2-carbonyl)piperazine-1-carbothioamide (PubChem CID 3573724) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-benzhydryl-4-(furan-2-carbonyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-benzhydryl-4-(furan-2-carbonyl)piperazine-1-carbothioamide
PubChem CID3573724
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC NameN-benzhydryl-4-(furan-2-carbonyl)piperazine-1-carbothioamide
SMILESO=C(c1ccco1)N1CCN(C(=S)NC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H23N3O2S/c27-22(20-12-7-17-28-20)25-13-15-26(16-14-25)23(29)24-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-12,17,21H,13-16H2,(H,24,29)
InChIKeyYWEGLJZFXGVRFY-UHFFFAOYSA-N
XLogP3.70
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(1-phenylethyl)propanamide
CID 46162177
N-benzhydryl-4-phenylpiperazine-1-carbothioamide
CID 3837595
1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-3-phenylpentan-1-one
CID 110316558
3-amino-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119673047
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide
CID 18558127
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide
CID 2474654
2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 51305621
N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 17317961
azepan-1-yl(furan-2-yl)methanone
CID 5200992
N-butan-2-yl-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropanamide
CID 108941800
2-amino-N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-phenylacetamide;hydrochloride
CID 119277094
[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 7342085

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-4-(furan-2-carbonyl)piperazine-1-carbothioamide?
The IUPAC name of N-benzhydryl-4-(furan-2-carbonyl)piperazine-1-carbothioamide (CID 3573724) is N-benzhydryl-4-(furan-2-carbonyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-benzhydryl-4-(furan-2-carbonyl)piperazine-1-carbothioamide?
The canonical SMILES for N-benzhydryl-4-(furan-2-carbonyl)piperazine-1-carbothioamide is O=C(c1ccco1)N1CCN(C(=S)NC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-benzhydryl-4-(furan-2-carbonyl)piperazine-1-carbothioamide?
The InChIKey is YWEGLJZFXGVRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c27-22(20-12-7-17-28-20)25-13-15-26(16-14-25)23(29)24-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-12,17,21H,13-16H2,(H,24,29).
What are the key properties of N-benzhydryl-4-(furan-2-carbonyl)piperazine-1-carbothioamide?
N-benzhydryl-4-(furan-2-carbonyl)piperazine-1-carbothioamide has a molecular weight of 405.52 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-4-(furan-2-carbonyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3573724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).