2-amino-N-(benzylcarbamothioyl)-4-nitrobenzamide

C15H14N4O3S — CID 139228065

IUPAC2-amino-N-(benzylcarbamothioyl)-4-nitrobenzamide
SMILESNc1cc([N+](=O)[O-])ccc1C(=O)NC(=S)NCc1ccccc1
InChIInChI=1S/C15H14N4O3S/c16-13-8-11(19(21)22)6-7-12(13)14(20)18-15(23)17-9-10-4-2-1-3-5-10/h1-8H,9,16H2,(H2,17,18,20,23)
InChIKeyQNGHPKRWXYYCCN-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.98
Rot. Bonds4

About 2-amino-N-(benzylcarbamothioyl)-4-nitrobenzamide

2-amino-N-(benzylcarbamothioyl)-4-nitrobenzamide (PubChem CID 139228065) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-amino-N-(benzylcarbamothioyl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-(benzylcarbamothioyl)-4-nitrobenzamide
PubChem CID139228065
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name2-amino-N-(benzylcarbamothioyl)-4-nitrobenzamide
SMILESNc1cc([N+](=O)[O-])ccc1C(=O)NC(=S)NCc1ccccc1
InChIInChI=1S/C15H14N4O3S/c16-13-8-11(19(21)22)6-7-12(13)14(20)18-15(23)17-9-10-4-2-1-3-5-10/h1-8H,9,16H2,(H2,17,18,20,23)
InChIKeyQNGHPKRWXYYCCN-UHFFFAOYSA-N
XLogP1.98
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide
CID 67362358
2-amino-4-nitrobenzohydrazide
CID 3575645
2-amino-N-(2,2-diphenylethyl)-4-nitrobenzamide
CID 139822137
2-amino-N-ethyl-4-nitrobenzamide
CID 71534016
2-amino-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzamide
CID 68813120
[2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990287
N-(benzylcarbamothioyl)benzamide
CID 700976
N-(benzylcarbamothioyl)-2-iodobenzamide
CID 2198373
1-[(4-nitrophenyl)methyl]-3-phenylthiourea
CID 135077106
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
N-benzyl-3,5-dinitrobenzamide
CID 4296325
N-benzyl-3-nitro(11C)benzamide
CID 71606846

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(benzylcarbamothioyl)-4-nitrobenzamide?
The IUPAC name of 2-amino-N-(benzylcarbamothioyl)-4-nitrobenzamide (CID 139228065) is 2-amino-N-(benzylcarbamothioyl)-4-nitrobenzamide.
What is the SMILES notation for 2-amino-N-(benzylcarbamothioyl)-4-nitrobenzamide?
The canonical SMILES for 2-amino-N-(benzylcarbamothioyl)-4-nitrobenzamide is Nc1cc([N+](=O)[O-])ccc1C(=O)NC(=S)NCc1ccccc1.
What is the InChIKey of 2-amino-N-(benzylcarbamothioyl)-4-nitrobenzamide?
The InChIKey is QNGHPKRWXYYCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c16-13-8-11(19(21)22)6-7-12(13)14(20)18-15(23)17-9-10-4-2-1-3-5-10/h1-8H,9,16H2,(H2,17,18,20,23).
What are the key properties of 2-amino-N-(benzylcarbamothioyl)-4-nitrobenzamide?
2-amino-N-(benzylcarbamothioyl)-4-nitrobenzamide has a molecular weight of 330.37 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(benzylcarbamothioyl)-4-nitrobenzamide is sourced from PubChem (CID 139228065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).