(E)-3-(4-fluorophenyl)-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide

C17H14FN3O4S — CID 6234632

IUPAC(E)-3-(4-fluorophenyl)-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide
SMILESCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14FN3O4S/c1-25-13-7-8-14(15(10-13)21(23)24)19-17(26)20-16(22)9-4-11-2-5-12(18)6-3-11/h2-10H,1H3,(H2,19,20,22,26)/b9-4+
InChIKeyBMDVQNFOQQEKNU-RUDMXATFSA-N
MW375.38 g/mol
LogP3.27
Rot. Bonds5

About (E)-3-(4-fluorophenyl)-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide

(E)-3-(4-fluorophenyl)-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide (PubChem CID 6234632) has the molecular formula C17H14FN3O4S and a molecular weight of 375.38 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide
PubChem CID6234632
Molecular FormulaC17H14FN3O4S
Molecular Weight375.38 g/mol
Exact Mass375.07
IUPAC Name(E)-3-(4-fluorophenyl)-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide
SMILESCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14FN3O4S/c1-25-13-7-8-14(15(10-13)21(23)24)19-17(26)20-16(22)9-4-11-2-5-12(18)6-3-11/h2-10H,1H3,(H2,19,20,22,26)/b9-4+
InChIKeyBMDVQNFOQQEKNU-RUDMXATFSA-N
XLogP3.27
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.27
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

N-(4-methoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 2931371
N-(4-ethoxy-2-nitrophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 2933763
3-(4-bromophenyl)-N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 3291955
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4939875
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 2851049
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4948422
(E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6276091
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3,3-dimethylbutanamide
CID 19189245
N-(4-methoxy-2-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3410037
1-(4-fluoro-2-nitrophenyl)-3-(4-methoxyphenyl)thiourea
CID 19687360
ethyl 4-[(4-methoxy-2-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4939886
1-tert-butyl-3-(4-methoxy-2-nitrophenyl)thiourea
CID 2797798

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide (CID 6234632) is (E)-3-(4-fluorophenyl)-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide is COc1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide?
The InChIKey is BMDVQNFOQQEKNU-RUDMXATFSA-N. The full InChI is InChI=1S/C17H14FN3O4S/c1-25-13-7-8-14(15(10-13)21(23)24)19-17(26)20-16(22)9-4-11-2-5-12(18)6-3-11/h2-10H,1H3,(H2,19,20,22,26)/b9-4+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide has a molecular weight of 375.38 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6234632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).