(E)-N-carbamothioyl-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide

C15H13N3O4S — CID 132591132

IUPAC(E)-N-carbamothioyl-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESCc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C/C(=O)NC(N)=S)o1
InChIInChI=1S/C15H13N3O4S/c1-9-8-10(18(20)21)2-5-12(9)13-6-3-11(22-13)4-7-14(19)17-15(16)23/h2-8H,1H3,(H3,16,17,19,23)/b7-4+
InChIKeyVSGVNRFTYNHIMK-QPJJXVBHSA-N
MW331.35 g/mol
LogP2.54
Rot. Bonds4

About (E)-N-carbamothioyl-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide

(E)-N-carbamothioyl-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 132591132) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is (E)-N-carbamothioyl-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-carbamothioyl-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide
PubChem CID132591132
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name(E)-N-carbamothioyl-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESCc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C/C(=O)NC(N)=S)o1
InChIInChI=1S/C15H13N3O4S/c1-9-8-10(18(20)21)2-5-12(9)13-6-3-11(22-13)4-7-14(19)17-15(16)23/h2-8H,1H3,(H3,16,17,19,23)/b7-4+
InChIKeyVSGVNRFTYNHIMK-QPJJXVBHSA-N
XLogP2.54
TPSA111.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.54
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'}

Analyze (E)-N-carbamothioyl-3-[5-(2-methyl-4-nitrophenyl)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

(E)-N-carbamothioyl-3-[5-(2,4-dibromophenyl)furan-2-yl]prop-2-enamide
CID 132591109
(E)-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]but-3-en-2-one
CID 50884965
3-(5-methylfuran-2-yl)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4635376
N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 21214593
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 22781418
(E)-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 91675678
(E)-N-carbamothioyl-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 132591100
3-(5-methylfuran-2-yl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 2933195
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoate
CID 7174466
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoyl chloride
CID 17274097
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(2-methylphenyl)prop-2-en-1-one
CID 18209513
2-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carboxamide
CID 6038632

Frequently Asked Questions

What is the IUPAC name of (E)-N-carbamothioyl-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-carbamothioyl-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide (CID 132591132) is (E)-N-carbamothioyl-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-carbamothioyl-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-carbamothioyl-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide is Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C/C(=O)NC(N)=S)o1.
What is the InChIKey of (E)-N-carbamothioyl-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is VSGVNRFTYNHIMK-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-9-8-10(18(20)21)2-5-12(9)13-6-3-11(22-13)4-7-14(19)17-15(16)23/h2-8H,1H3,(H3,16,17,19,23)/b7-4+.
What are the key properties of (E)-N-carbamothioyl-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide?
(E)-N-carbamothioyl-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 331.35 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-carbamothioyl-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 132591132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).