3-(5-methylfuran-2-yl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]prop-2-enamide

C16H15N3O4S — CID 922669

IUPAC3-(5-methylfuran-2-yl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2C)o1
InChIInChI=1S/C16H15N3O4S/c1-10-6-7-12(23-10)8-9-15(20)18-16(24)17-13-4-3-5-14(11(13)2)19(21)22/h3-9H,1-2H3,(H2,17,18,20,24)
InChIKeyPNXWCKHNLYYICT-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.33
Rot. Bonds4

About 3-(5-methylfuran-2-yl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]prop-2-enamide

3-(5-methylfuran-2-yl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]prop-2-enamide (PubChem CID 922669) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 3-(5-methylfuran-2-yl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(5-methylfuran-2-yl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]prop-2-enamide
PubChem CID922669
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name3-(5-methylfuran-2-yl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2C)o1
InChIInChI=1S/C16H15N3O4S/c1-10-6-7-12(23-10)8-9-15(20)18-16(24)17-13-4-3-5-14(11(13)2)19(21)22/h3-9H,1-2H3,(H2,17,18,20,24)
InChIKeyPNXWCKHNLYYICT-UHFFFAOYSA-N
XLogP3.33
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

(E)-3-(5-methylfuran-2-yl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]prop-2-enamide
CID 922670
(E)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17099085
3-(5-methylfuran-2-yl)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4635376
(E)-N-[(2-cyanophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 922656
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4531416
3-(furan-2-yl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide
CID 695792
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide
CID 916526
N-[(2,4-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 3384334
(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6171188
(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187184
(E)-N-[(4-fluorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 922712
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4-methyl-2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4694940

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylfuran-2-yl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(5-methylfuran-2-yl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]prop-2-enamide (CID 922669) is 3-(5-methylfuran-2-yl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(5-methylfuran-2-yl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(5-methylfuran-2-yl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]prop-2-enamide is Cc1ccc(C=CC(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2C)o1.
What is the InChIKey of 3-(5-methylfuran-2-yl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]prop-2-enamide?
The InChIKey is PNXWCKHNLYYICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-10-6-7-12(23-10)8-9-15(20)18-16(24)17-13-4-3-5-14(11(13)2)19(21)22/h3-9H,1-2H3,(H2,17,18,20,24).
What are the key properties of 3-(5-methylfuran-2-yl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]prop-2-enamide?
3-(5-methylfuran-2-yl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]prop-2-enamide has a molecular weight of 345.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylfuran-2-yl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 922669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).