(E)-N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide

C16H15BrN2O2S — CID 1345270

IUPAC(E)-N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1cc(Br)cc(C)c1NC(=S)NC(=O)/C=C/c1ccco1
InChIInChI=1S/C16H15BrN2O2S/c1-10-8-12(17)9-11(2)15(10)19-16(22)18-14(20)6-5-13-4-3-7-21-13/h3-9H,1-2H3,(H2,18,19,20,22)/b6-5+
InChIKeyLJGDPADCZNOBOS-AATRIKPKSA-N
MW379.28 g/mol
LogP4.19
Rot. Bonds3

About (E)-N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide

(E)-N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 1345270) has the molecular formula C16H15BrN2O2S and a molecular weight of 379.28 g/mol. Its IUPAC name is (E)-N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID1345270
Molecular FormulaC16H15BrN2O2S
Molecular Weight379.28 g/mol
Exact Mass378.00
IUPAC Name(E)-N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1cc(Br)cc(C)c1NC(=S)NC(=O)/C=C/c1ccco1
InChIInChI=1S/C16H15BrN2O2S/c1-10-8-12(17)9-11(2)15(10)19-16(22)18-14(20)6-5-13-4-3-7-21-13/h3-9H,1-2H3,(H2,18,19,20,22)/b6-5+
InChIKeyLJGDPADCZNOBOS-AATRIKPKSA-N
XLogP4.19
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-[(4-bromo-2,6-dimethylphenyl)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

N-(4-bromo-2,6-dimethylphenyl)-3-(furan-2-yl)prop-2-enamide
CID 880816
(E)-N-(4-bromo-2,6-dimethylphenyl)-3-(furan-2-yl)prop-2-enamide
CID 880817
N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884086
(E)-3-(furan-2-yl)-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 884035
(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
3-(furan-2-yl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide
CID 884048
(E)-3-(furan-2-yl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide
CID 884378
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 3718285
3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 3789012
(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
N-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884938

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 1345270) is (E)-N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide is Cc1cc(Br)cc(C)c1NC(=S)NC(=O)/C=C/c1ccco1.
What is the InChIKey of (E)-N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is LJGDPADCZNOBOS-AATRIKPKSA-N. The full InChI is InChI=1S/C16H15BrN2O2S/c1-10-8-12(17)9-11(2)15(10)19-16(22)18-14(20)6-5-13-4-3-7-21-13/h3-9H,1-2H3,(H2,18,19,20,22)/b6-5+.
What are the key properties of (E)-N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 379.28 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 1345270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).