3-(furan-2-yl)-N-[(pyridine-3-carbonylamino)carbamothioyl]prop-2-enamide

C14H12N4O3S — CID 3132655

IUPAC3-(furan-2-yl)-N-[(pyridine-3-carbonylamino)carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccco1)NC(=S)NNC(=O)c1cccnc1
InChIInChI=1S/C14H12N4O3S/c19-12(6-5-11-4-2-8-21-11)16-14(22)18-17-13(20)10-3-1-7-15-9-10/h1-9H,(H,17,20)(H2,16,18,19,22)
InChIKeySTLBMLSYURQJCJ-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.02
Rot. Bonds3

About 3-(furan-2-yl)-N-[(pyridine-3-carbonylamino)carbamothioyl]prop-2-enamide

3-(furan-2-yl)-N-[(pyridine-3-carbonylamino)carbamothioyl]prop-2-enamide (PubChem CID 3132655) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-(furan-2-yl)-N-[(pyridine-3-carbonylamino)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(furan-2-yl)-N-[(pyridine-3-carbonylamino)carbamothioyl]prop-2-enamide
PubChem CID3132655
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name3-(furan-2-yl)-N-[(pyridine-3-carbonylamino)carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccco1)NC(=S)NNC(=O)c1cccnc1
InChIInChI=1S/C14H12N4O3S/c19-12(6-5-11-4-2-8-21-11)16-14(22)18-17-13(20)10-3-1-7-15-9-10/h1-9H,(H,17,20)(H2,16,18,19,22)
InChIKeySTLBMLSYURQJCJ-UHFFFAOYSA-N
XLogP1.02
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]benzamide
CID 4510733
methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate
CID 6134787
(E)-3-(furan-2-yl)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]prop-2-enamide
CID 6233572
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4510593
(E)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 6134681
N-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4510725
(E)-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 6134777
3-(furan-2-yl)-N-[[(2-propoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 4931796
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 3718285
N-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 1343643
(Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 25250780
3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 3789012

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-N-[(pyridine-3-carbonylamino)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(furan-2-yl)-N-[(pyridine-3-carbonylamino)carbamothioyl]prop-2-enamide (CID 3132655) is 3-(furan-2-yl)-N-[(pyridine-3-carbonylamino)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(furan-2-yl)-N-[(pyridine-3-carbonylamino)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(furan-2-yl)-N-[(pyridine-3-carbonylamino)carbamothioyl]prop-2-enamide is O=C(C=Cc1ccco1)NC(=S)NNC(=O)c1cccnc1.
What is the InChIKey of 3-(furan-2-yl)-N-[(pyridine-3-carbonylamino)carbamothioyl]prop-2-enamide?
The InChIKey is STLBMLSYURQJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c19-12(6-5-11-4-2-8-21-11)16-14(22)18-17-13(20)10-3-1-7-15-9-10/h1-9H,(H,17,20)(H2,16,18,19,22).
What are the key properties of 3-(furan-2-yl)-N-[(pyridine-3-carbonylamino)carbamothioyl]prop-2-enamide?
3-(furan-2-yl)-N-[(pyridine-3-carbonylamino)carbamothioyl]prop-2-enamide has a molecular weight of 316.34 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-N-[(pyridine-3-carbonylamino)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3132655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).