(E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide

C14H17N3O3S — CID 17176351

IUPAC(E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCCCCNC(=S)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O3S/c1-2-3-9-15-14(21)16-13(18)8-7-11-5-4-6-12(10-11)17(19)20/h4-8,10H,2-3,9H2,1H3,(H2,15,16,18,21)/b8-7+
InChIKeyCHEXJSYJNRMZKP-BQYQJAHWSA-N
MW307.38 g/mol
LogP2.40
Rot. Bonds6

About (E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide

(E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 17176351) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is (E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID17176351
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name(E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCCCCNC(=S)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O3S/c1-2-3-9-15-14(21)16-13(18)8-7-11-5-4-6-12(10-11)17(19)20/h4-8,10H,2-3,9H2,1H3,(H2,15,16,18,21)/b8-7+
InChIKeyCHEXJSYJNRMZKP-BQYQJAHWSA-N
XLogP2.40
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
N-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17256737
3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662
(E)-N-[(3,5-dimethylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176178
(E)-N-[(3-heptoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176347
(E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide
CID 2209794
2-acetamido-N-heptyl-3-(3-nitrophenyl)prop-2-enamide
CID 4926247
(E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide
CID 6119188
(2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 7581904
(E)-N-[(2-ethoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176240
(E)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176185
(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
CID 27896773

Frequently Asked Questions

What is the IUPAC name of (E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide (CID 17176351) is (E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide is CCCCNC(=S)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is CHEXJSYJNRMZKP-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-2-3-9-15-14(21)16-13(18)8-7-11-5-4-6-12(10-11)17(19)20/h4-8,10H,2-3,9H2,1H3,(H2,15,16,18,21)/b8-7+.
What are the key properties of (E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 307.38 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17176351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).