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

C16H16N2O2S — CID 884086

IUPACN-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1ccc(NC(=S)NC(=O)C=Cc2ccco2)cc1C
InChIInChI=1S/C16H16N2O2S/c1-11-5-6-13(10-12(11)2)17-16(21)18-15(19)8-7-14-4-3-9-20-14/h3-10H,1-2H3,(H2,17,18,19,21)
InChIKeyUDOXBXZNIVETNP-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.42
Rot. Bonds3

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

N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 884086) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID884086
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC NameN-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1ccc(NC(=S)NC(=O)C=Cc2ccco2)cc1C
InChIInChI=1S/C16H16N2O2S/c1-11-5-6-13(10-12(11)2)17-16(21)18-15(19)8-7-14-4-3-9-20-14/h3-10H,1-2H3,(H2,17,18,19,21)
InChIKeyUDOXBXZNIVETNP-UHFFFAOYSA-N
XLogP3.42
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.42
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'}

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Related Compounds

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
(E)-3-(furan-2-yl)-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 884035
N-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884938
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4927303
(E)-3-(furan-2-yl)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]prop-2-enamide
CID 916644
(E)-N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 1345270
N-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 1343643
N-[(4-butylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 2904238
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

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 884086) is N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide is Cc1ccc(NC(=S)NC(=O)C=Cc2ccco2)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is UDOXBXZNIVETNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-11-5-6-13(10-12(11)2)17-16(21)18-15(19)8-7-14-4-3-9-20-14/h3-10H,1-2H3,(H2,17,18,19,21).
What are the key properties of N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 300.38 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 884086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).