N-(carbamoylcarbamothioyl)benzamide

C9H9N3O2S — CID 2735472

IUPACN-(carbamoylcarbamothioyl)benzamide
SMILESNC(=O)NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C9H9N3O2S/c10-8(14)12-9(15)11-7(13)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14,15)
InChIKeyXZWNNLCHQSTQJP-UHFFFAOYSA-N
MW223.26 g/mol
LogP0.37
Rot. Bonds1

About N-(carbamoylcarbamothioyl)benzamide

N-(carbamoylcarbamothioyl)benzamide (PubChem CID 2735472) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is N-(carbamoylcarbamothioyl)benzamide.

Molecular Properties

Compound NameN-(carbamoylcarbamothioyl)benzamide
PubChem CID2735472
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC NameN-(carbamoylcarbamothioyl)benzamide
SMILESNC(=O)NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C9H9N3O2S/c10-8(14)12-9(15)11-7(13)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14,15)
InChIKeyXZWNNLCHQSTQJP-UHFFFAOYSA-N
XLogP0.37
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(carbamoylcarbamothioyl)benzamide?
The IUPAC name of N-(carbamoylcarbamothioyl)benzamide (CID 2735472) is N-(carbamoylcarbamothioyl)benzamide.
What is the SMILES notation for N-(carbamoylcarbamothioyl)benzamide?
The canonical SMILES for N-(carbamoylcarbamothioyl)benzamide is NC(=O)NC(=S)NC(=O)c1ccccc1.
What is the InChIKey of N-(carbamoylcarbamothioyl)benzamide?
The InChIKey is XZWNNLCHQSTQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c10-8(14)12-9(15)11-7(13)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14,15).
What are the key properties of N-(carbamoylcarbamothioyl)benzamide?
N-(carbamoylcarbamothioyl)benzamide has a molecular weight of 223.26 g/mol, XLogP of 0.37, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(carbamoylcarbamothioyl)benzamide is sourced from PubChem (CID 2735472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).