1-benzamido-1-(4-nitrophenyl)thiourea

C14H12N4O3S — CID 174603040

IUPAC1-benzamido-1-(4-nitrophenyl)thiourea
SMILESNC(=S)N(NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N4O3S/c15-14(22)17(11-6-8-12(9-7-11)18(20)21)16-13(19)10-4-2-1-3-5-10/h1-9H,(H2,15,22)(H,16,19)
InChIKeyDXUPARNAALFPDW-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.99
Rot. Bonds3

About 1-benzamido-1-(4-nitrophenyl)thiourea

1-benzamido-1-(4-nitrophenyl)thiourea (PubChem CID 174603040) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-benzamido-1-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-benzamido-1-(4-nitrophenyl)thiourea
PubChem CID174603040
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name1-benzamido-1-(4-nitrophenyl)thiourea
SMILESNC(=S)N(NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N4O3S/c15-14(22)17(11-6-8-12(9-7-11)18(20)21)16-13(19)10-4-2-1-3-5-10/h1-9H,(H2,15,22)(H,16,19)
InChIKeyDXUPARNAALFPDW-UHFFFAOYSA-N
XLogP1.99
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'-benzoyl-2-bromo-4-nitro-N-(4-nitrophenyl)benzohydrazide
CID 4046814
N-[(Z)-[2-(N-benzamidoanilino)-2-oxo-1-phenylethylidene]amino]-4-nitrobenzamide
CID 10529605
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967
carbamic acid;nitrobenzene
CID 66874578
nitrobenzene;urea
CID 22364416
N'-(furan-2-yl)-N-(4-nitrophenyl)benzohydrazide
CID 150690704
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758
[[(4-nitrophenyl)-phenylmethylidene]amino]thiourea
CID 3633484
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 12584423
2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4507533
N-[dideuterio-(4-nitrophenyl)methoxy]benzamide
CID 10061879

Frequently Asked Questions

What is the IUPAC name of 1-benzamido-1-(4-nitrophenyl)thiourea?
The IUPAC name of 1-benzamido-1-(4-nitrophenyl)thiourea (CID 174603040) is 1-benzamido-1-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-benzamido-1-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-benzamido-1-(4-nitrophenyl)thiourea is NC(=S)N(NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-benzamido-1-(4-nitrophenyl)thiourea?
The InChIKey is DXUPARNAALFPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c15-14(22)17(11-6-8-12(9-7-11)18(20)21)16-13(19)10-4-2-1-3-5-10/h1-9H,(H2,15,22)(H,16,19).
What are the key properties of 1-benzamido-1-(4-nitrophenyl)thiourea?
1-benzamido-1-(4-nitrophenyl)thiourea has a molecular weight of 316.34 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzamido-1-(4-nitrophenyl)thiourea is sourced from PubChem (CID 174603040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).