N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide

C15H12ClN3O3S — CID 4510328

IUPACN-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccco1)NC(=S)NNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H12ClN3O3S/c16-11-4-1-3-10(9-11)14(21)18-19-15(23)17-13(20)7-6-12-5-2-8-22-12/h1-9H,(H,18,21)(H2,17,19,20,23)
InChIKeyOPPKUBJUPGXBCR-UHFFFAOYSA-N
MW349.80 g/mol
LogP2.28
Rot. Bonds3

About N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide

N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 4510328) has the molecular formula C15H12ClN3O3S and a molecular weight of 349.80 g/mol. Its IUPAC name is N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID4510328
Molecular FormulaC15H12ClN3O3S
Molecular Weight349.80 g/mol
Exact Mass349.03
IUPAC NameN-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccco1)NC(=S)NNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H12ClN3O3S/c16-11-4-1-3-10(9-11)14(21)18-19-15(23)17-13(20)7-6-12-5-2-8-22-12/h1-9H,(H,18,21)(H2,17,19,20,23)
InChIKeyOPPKUBJUPGXBCR-UHFFFAOYSA-N
XLogP2.28
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide 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

(E)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 6134681
3-(furan-2-yl)-N-[(pyridine-3-carbonylamino)carbamothioyl]prop-2-enamide
CID 3132655
3-chloro-N-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]benzamide
CID 1007741
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4510593
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208020
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 5184026
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-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide
CID 1040010
3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide
CID 1040009
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3503690
(E)-3-(furan-2-yl)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]prop-2-enamide
CID 6233572

Frequently Asked Questions

What is the IUPAC name of N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 4510328) is N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is O=C(C=Cc1ccco1)NC(=S)NNC(=O)c1cccc(Cl)c1.
What is the InChIKey of N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is OPPKUBJUPGXBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3S/c16-11-4-1-3-10(9-11)14(21)18-19-15(23)17-13(20)7-6-12-5-2-8-22-12/h1-9H,(H,18,21)(H2,17,19,20,23).
What are the key properties of N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 349.80 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 4510328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).