2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide

C17H17N3O4S — CID 17339969

IUPAC2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
SMILESCC(C)Oc1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O4S/c1-11(2)24-13-9-7-12(8-10-13)18-17(25)19-16(21)14-5-3-4-6-15(14)20(22)23/h3-11H,1-2H3,(H2,18,19,21,25)
InChIKeyZJHPGMFKKLXFHC-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.51
Rot. Bonds5

About 2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide

2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide (PubChem CID 17339969) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
PubChem CID17339969
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
SMILESCC(C)Oc1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O4S/c1-11(2)24-13-9-7-12(8-10-13)18-17(25)19-16(21)14-5-3-4-6-15(14)20(22)23/h3-11H,1-2H3,(H2,18,19,21,25)
InChIKeyZJHPGMFKKLXFHC-UHFFFAOYSA-N
XLogP3.51
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 882509
N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17194228
N-[(4-hexoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 4939449
2-nitro-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154668
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 3316580
N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17079846
2-nitro-N-[4-[4-[(2-nitrobenzoyl)amino]phenoxy]phenyl]benzamide
CID 2832157
2-butoxy-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17340036
N-[4-(2-methylpropoxy)phenyl]-2-nitrobenzamide
CID 4940473
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-nitrobenzamide
CID 17334336
N-(2-hydroxypropylcarbamothioyl)-2-nitrobenzamide
CID 17161921

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide (CID 17339969) is 2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide is CC(C)Oc1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide?
The InChIKey is ZJHPGMFKKLXFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-11(2)24-13-9-7-12(8-10-13)18-17(25)19-16(21)14-5-3-4-6-15(14)20(22)23/h3-11H,1-2H3,(H2,18,19,21,25).
What are the key properties of 2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide?
2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide has a molecular weight of 359.41 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17339969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).