2-methyl-N-[[(2-nitrobenzoyl)amino]carbamothioyl]propanamide

C12H14N4O4S — CID 4923909

IUPAC2-methyl-N-[[(2-nitrobenzoyl)amino]carbamothioyl]propanamide
SMILESCC(C)C(=O)NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4S/c1-7(2)10(17)13-12(21)15-14-11(18)8-5-3-4-6-9(8)16(19)20/h3-7H,1-2H3,(H,14,18)(H2,13,15,17,21)
InChIKeyZLUWIDNGOFGTIB-UHFFFAOYSA-N
MW310.34 g/mol
LogP0.89
Rot. Bonds3

About 2-methyl-N-[[(2-nitrobenzoyl)amino]carbamothioyl]propanamide

2-methyl-N-[[(2-nitrobenzoyl)amino]carbamothioyl]propanamide (PubChem CID 4923909) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-methyl-N-[[(2-nitrobenzoyl)amino]carbamothioyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[[(2-nitrobenzoyl)amino]carbamothioyl]propanamide
PubChem CID4923909
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Name2-methyl-N-[[(2-nitrobenzoyl)amino]carbamothioyl]propanamide
SMILESCC(C)C(=O)NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4S/c1-7(2)10(17)13-12(21)15-14-11(18)8-5-3-4-6-9(8)16(19)20/h3-7H,1-2H3,(H,14,18)(H2,13,15,17,21)
InChIKeyZLUWIDNGOFGTIB-UHFFFAOYSA-N
XLogP0.89
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 50.89
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

2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
N'-(2-bromopropanoyl)-2-nitrobenzohydrazide
CID 3809128
[(2-nitrobenzoyl)amino]thiourea
CID 65216747
N-[[(2-nitrobenzoyl)amino]carbamothioyl]-2-pentoxybenzamide
CID 4947300
N-(2-hydroxypropylcarbamothioyl)-2-nitrobenzamide
CID 17161921
[(2-nitrobenzoyl)amino]urea
CID 61061190
2-nitro-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide
CID 4944143
N-(butan-2-ylcarbamothioyl)-2-nitrobenzamide
CID 17137444
2-nitro-N-(1-phenylethylcarbamothioyl)benzamide
CID 3494931
5-bromo-2-(2-methylpropoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17051292
4-heptoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4951043
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide
CID 4928167

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[(2-nitrobenzoyl)amino]carbamothioyl]propanamide?
The IUPAC name of 2-methyl-N-[[(2-nitrobenzoyl)amino]carbamothioyl]propanamide (CID 4923909) is 2-methyl-N-[[(2-nitrobenzoyl)amino]carbamothioyl]propanamide.
What is the SMILES notation for 2-methyl-N-[[(2-nitrobenzoyl)amino]carbamothioyl]propanamide?
The canonical SMILES for 2-methyl-N-[[(2-nitrobenzoyl)amino]carbamothioyl]propanamide is CC(C)C(=O)NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[[(2-nitrobenzoyl)amino]carbamothioyl]propanamide?
The InChIKey is ZLUWIDNGOFGTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-7(2)10(17)13-12(21)15-14-11(18)8-5-3-4-6-9(8)16(19)20/h3-7H,1-2H3,(H,14,18)(H2,13,15,17,21).
What are the key properties of 2-methyl-N-[[(2-nitrobenzoyl)amino]carbamothioyl]propanamide?
2-methyl-N-[[(2-nitrobenzoyl)amino]carbamothioyl]propanamide has a molecular weight of 310.34 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[(2-nitrobenzoyl)amino]carbamothioyl]propanamide is sourced from PubChem (CID 4923909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).