N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-nitrobenzamide

C18H19N3O4S — CID 17079846

IUPACN-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-nitrobenzamide
SMILESCC(C)COc1cccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O4S/c1-12(2)11-25-14-7-5-6-13(10-14)19-18(26)20-17(22)15-8-3-4-9-16(15)21(23)24/h3-10,12H,11H2,1-2H3,(H2,19,20,22,26)
InChIKeyGZLPJBJAZWAACA-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.76
Rot. Bonds6

About N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-nitrobenzamide

N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-nitrobenzamide (PubChem CID 17079846) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-nitrobenzamide
PubChem CID17079846
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC NameN-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-nitrobenzamide
SMILESCC(C)COc1cccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O4S/c1-12(2)11-25-14-7-5-6-13(10-14)19-18(26)20-17(22)15-8-3-4-9-16(15)21(23)24/h3-10,12H,11H2,1-2H3,(H2,19,20,22,26)
InChIKeyGZLPJBJAZWAACA-UHFFFAOYSA-N
XLogP3.76
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.76
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'}

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Related Compounds

N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17079945
2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123705
2,2-dimethyl-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]propanamide
CID 17079897
2-(2-methylpropoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086217
N-[4-(2-methylpropoxy)phenyl]-2-nitrobenzamide
CID 4940473
2-nitro-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154668
2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17339969
N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 882509
N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17194228
N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide
CID 26164901
2-nitro-N-(3-phenylmethoxyphenyl)benzamide
CID 17085980
5-bromo-2-(2-methylpropoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17051292

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-nitrobenzamide (CID 17079846) is N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-nitrobenzamide is CC(C)COc1cccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-nitrobenzamide?
The InChIKey is GZLPJBJAZWAACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-12(2)11-25-14-7-5-6-13(10-14)19-18(26)20-17(22)15-8-3-4-9-16(15)21(23)24/h3-10,12H,11H2,1-2H3,(H2,19,20,22,26).
What are the key properties of N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-nitrobenzamide?
N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-nitrobenzamide has a molecular weight of 373.43 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 17079846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).