N-[bis(prop-2-enyl)carbamothioyl]-4-nitrobenzamide

C14H15N3O3S — CID 2219360

IUPACN-[bis(prop-2-enyl)carbamothioyl]-4-nitrobenzamide
SMILESC=CCN(CC=C)C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O3S/c1-3-9-16(10-4-2)14(21)15-13(18)11-5-7-12(8-6-11)17(19)20/h3-8H,1-2,9-10H2,(H,15,18,21)
InChIKeyJSBYYLJTMYFZAA-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.28
Rot. Bonds6

About N-[bis(prop-2-enyl)carbamothioyl]-4-nitrobenzamide

N-[bis(prop-2-enyl)carbamothioyl]-4-nitrobenzamide (PubChem CID 2219360) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is N-[bis(prop-2-enyl)carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[bis(prop-2-enyl)carbamothioyl]-4-nitrobenzamide
PubChem CID2219360
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC NameN-[bis(prop-2-enyl)carbamothioyl]-4-nitrobenzamide
SMILESC=CCN(CC=C)C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O3S/c1-3-9-16(10-4-2)14(21)15-13(18)11-5-7-12(8-6-11)17(19)20/h3-8H,1-2,9-10H2,(H,15,18,21)
InChIKeyJSBYYLJTMYFZAA-UHFFFAOYSA-N
XLogP2.28
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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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Frequently Asked Questions

What is the IUPAC name of N-[bis(prop-2-enyl)carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[bis(prop-2-enyl)carbamothioyl]-4-nitrobenzamide (CID 2219360) is N-[bis(prop-2-enyl)carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[bis(prop-2-enyl)carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[bis(prop-2-enyl)carbamothioyl]-4-nitrobenzamide is C=CCN(CC=C)C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[bis(prop-2-enyl)carbamothioyl]-4-nitrobenzamide?
The InChIKey is JSBYYLJTMYFZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-3-9-16(10-4-2)14(21)15-13(18)11-5-7-12(8-6-11)17(19)20/h3-8H,1-2,9-10H2,(H,15,18,21).
What are the key properties of N-[bis(prop-2-enyl)carbamothioyl]-4-nitrobenzamide?
N-[bis(prop-2-enyl)carbamothioyl]-4-nitrobenzamide has a molecular weight of 305.36 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(prop-2-enyl)carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 2219360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).