(E)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide

C15H11Cl2N3O3S — CID 6134681

IUPAC(E)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC(=S)NNC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H11Cl2N3O3S/c16-9-3-5-11(12(17)8-9)14(22)19-20-15(24)18-13(21)6-4-10-2-1-7-23-10/h1-8H,(H,19,22)(H2,18,20,21,24)/b6-4+
InChIKeyDRUXPMKULMERGB-GQCTYLIASA-N
MW384.24 g/mol
LogP2.94
Rot. Bonds3

About (E)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide

(E)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 6134681) has the molecular formula C15H11Cl2N3O3S and a molecular weight of 384.24 g/mol. Its IUPAC name is (E)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID6134681
Molecular FormulaC15H11Cl2N3O3S
Molecular Weight384.24 g/mol
Exact Mass382.99
IUPAC Name(E)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC(=S)NNC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H11Cl2N3O3S/c16-9-3-5-11(12(17)8-9)14(22)19-20-15(24)18-13(21)6-4-10-2-1-7-23-10/h1-8H,(H,19,22)(H2,18,20,21,24)/b6-4+
InChIKeyDRUXPMKULMERGB-GQCTYLIASA-N
XLogP2.94
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 52.94
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'}

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Related Compounds

N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4510328
(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-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208021
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4927303
methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate
CID 6134787
(Z)-N-[(5-chloro-2-pyridinyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 2205813
3-(furan-2-yl)-N-[[(2-propoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 4931796
3-(furan-2-yl)-N-[(pyridine-3-carbonylamino)carbamothioyl]prop-2-enamide
CID 3132655
(E)-3-(furan-2-yl)-N-[(phenylcarbamoylamino)carbamothioyl]prop-2-enamide
CID 6134574
2,4-dichloro-N-[[(2-hydroxybenzoyl)amino]carbamothioyl]benzamide
CID 3504913
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4510593

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 6134681) is (E)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is O=C(/C=C/c1ccco1)NC(=S)NNC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is DRUXPMKULMERGB-GQCTYLIASA-N. The full InChI is InChI=1S/C15H11Cl2N3O3S/c16-9-3-5-11(12(17)8-9)14(22)19-20-15(24)18-13(21)6-4-10-2-1-7-23-10/h1-8H,(H,19,22)(H2,18,20,21,24)/b6-4+.
What are the key properties of (E)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 384.24 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 6134681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).