N-(2-hydroxypropylcarbamothioyl)-2-nitrobenzamide

C11H13N3O4S — CID 17161921

IUPACN-(2-hydroxypropylcarbamothioyl)-2-nitrobenzamide
SMILESCC(O)CNC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O4S/c1-7(15)6-12-11(19)13-10(16)8-4-2-3-5-9(8)14(17)18/h2-5,7,15H,6H2,1H3,(H2,12,13,16,19)
InChIKeyOWWVNXRPPBWZNX-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.58
Rot. Bonds4

About N-(2-hydroxypropylcarbamothioyl)-2-nitrobenzamide

N-(2-hydroxypropylcarbamothioyl)-2-nitrobenzamide (PubChem CID 17161921) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is N-(2-hydroxypropylcarbamothioyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxypropylcarbamothioyl)-2-nitrobenzamide
PubChem CID17161921
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC NameN-(2-hydroxypropylcarbamothioyl)-2-nitrobenzamide
SMILESCC(O)CNC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O4S/c1-7(15)6-12-11(19)13-10(16)8-4-2-3-5-9(8)14(17)18/h2-5,7,15H,6H2,1H3,(H2,12,13,16,19)
InChIKeyOWWVNXRPPBWZNX-UHFFFAOYSA-N
XLogP0.58
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.58
H-Bond Donors ≤ 53
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-(butan-2-ylcarbamothioyl)-2-nitrobenzamide
CID 17137444
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
2-fluoro-N-(2-hydroxypropylcarbamothioyl)benzamide
CID 17161957
N-(heptylcarbamothioyl)-2-nitrobenzamide
CID 3498577
2-nitro-N-(1-phenylethylcarbamothioyl)benzamide
CID 3494931
N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17194228
N-[(2S)-2-hydroxypropyl]-2-(2-nitrophenyl)acetamide
CID 83030865
N-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide
CID 2940125
N-(2-hydroxypropylcarbamothioyl)-2-(2-methoxyethoxy)benzamide
CID 17161980
2-methyl-N-[[(2-nitrobenzoyl)amino]carbamothioyl]propanamide
CID 4923909
2-[(2-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
CID 4946023
2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17339969

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxypropylcarbamothioyl)-2-nitrobenzamide?
The IUPAC name of N-(2-hydroxypropylcarbamothioyl)-2-nitrobenzamide (CID 17161921) is N-(2-hydroxypropylcarbamothioyl)-2-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxypropylcarbamothioyl)-2-nitrobenzamide?
The canonical SMILES for N-(2-hydroxypropylcarbamothioyl)-2-nitrobenzamide is CC(O)CNC(=S)NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxypropylcarbamothioyl)-2-nitrobenzamide?
The InChIKey is OWWVNXRPPBWZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-7(15)6-12-11(19)13-10(16)8-4-2-3-5-9(8)14(17)18/h2-5,7,15H,6H2,1H3,(H2,12,13,16,19).
What are the key properties of N-(2-hydroxypropylcarbamothioyl)-2-nitrobenzamide?
N-(2-hydroxypropylcarbamothioyl)-2-nitrobenzamide has a molecular weight of 283.31 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxypropylcarbamothioyl)-2-nitrobenzamide is sourced from PubChem (CID 17161921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).