N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide

C18H21N3O2S — CID 953082

IUPACN-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1ccco1
InChIInChI=1S/C18H21N3O2S/c22-17(16-5-4-12-23-16)20-18(24)19-15-8-6-14(7-9-15)13-21-10-2-1-3-11-21/h4-9,12H,1-3,10-11,13H2,(H2,19,20,22,24)
InChIKeyHENJOABPYIXRJA-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.39
Rot. Bonds4

About N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide

N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 953082) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID953082
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1ccco1
InChIInChI=1S/C18H21N3O2S/c22-17(16-5-4-12-23-16)20-18(24)19-15-8-6-14(7-9-15)13-21-10-2-1-3-11-21/h4-9,12H,1-3,10-11,13H2,(H2,19,20,22,24)
InChIKeyHENJOABPYIXRJA-UHFFFAOYSA-N
XLogP3.39
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzyl furanyl fentanyl
CID 42853213
Furanylfentanyl
CID 13653606
N-(4-methylphenyl)furan-2-carboxamide
CID 785196
1-(Furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
CID 694026
3-Methylfuranylfentanyl
CID 13653754
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
5-(2-Furanylmethyl)tetrahydro-1-phenyl-1,3,5-triazine-2(1H)-thione
CID 754478
N-[(2-oxochromen-6-yl)carbamothioyl]furan-2-carboxamide
CID 940607
N-{2-[4-(phenylcarbonyl)piperazin-1-yl]phenyl}furan-2-carboxamide
CID 1087124
5-(2-Furylmethyl)-1-(4-methylphenyl)-1,3,5-triazinane-2-thione
CID 3546592
1-(4-Acetylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 863535

Frequently Asked Questions

What is the IUPAC name of N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide (CID 953082) is N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1ccco1.
What is the InChIKey of N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is HENJOABPYIXRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-17(16-5-4-12-23-16)20-18(24)19-15-8-6-14(7-9-15)13-21-10-2-1-3-11-21/h4-9,12H,1-3,10-11,13H2,(H2,19,20,22,24).
What are the key properties of N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide?
N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 953082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).