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

C21H17N3O4S — CID 17099085

IUPAC(E)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
SMILESCc1c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H17N3O4S/c1-14-17(8-5-9-18(14)24(26)27)22-21(29)23-20(25)13-11-16-10-12-19(28-16)15-6-3-2-4-7-15/h2-13H,1H3,(H2,22,23,25,29)/b13-11+
InChIKeyBFYYZURITHLZOC-ACCUITESSA-N
MW407.45 g/mol
LogP4.69
Rot. Bonds5

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

(E)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (PubChem CID 17099085) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is (E)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
PubChem CID17099085
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name(E)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
SMILESCc1c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H17N3O4S/c1-14-17(8-5-9-18(14)24(26)27)22-21(29)23-20(25)13-11-16-10-12-19(28-16)15-6-3-2-4-7-15/h2-13H,1H3,(H2,22,23,25,29)/b13-11+
InChIKeyBFYYZURITHLZOC-ACCUITESSA-N
XLogP4.69
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.69
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

3-(5-methylfuran-2-yl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]prop-2-enamide
CID 922669
(E)-3-(5-methylfuran-2-yl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]prop-2-enamide
CID 922670
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4531416
(E)-N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274464
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 3882176
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide
CID 916526
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4-methyl-2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4694940
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 22779420
(E)-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17336300
N-tert-butyl-3-chloro-7-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17274752
2-methyl-N-[3-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17274764
(E)-N-hydroxy-3-[5-(2-methyl-3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 91678271

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (CID 17099085) is (E)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is Cc1c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)cccc1[N+](=O)[O-].
What is the InChIKey of (E)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The InChIKey is BFYYZURITHLZOC-ACCUITESSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-14-17(8-5-9-18(14)24(26)27)22-21(29)23-20(25)13-11-16-10-12-19(28-16)15-6-3-2-4-7-15/h2-13H,1H3,(H2,22,23,25,29)/b13-11+.
What are the key properties of (E)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
(E)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide has a molecular weight of 407.45 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 17099085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).