N-(carbamoylcarbamothioyl)-4-methylbenzamide

C10H11N3O2S — CID 1486927

IUPACN-(carbamoylcarbamothioyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)NC(N)=O)cc1
InChIInChI=1S/C10H11N3O2S/c1-6-2-4-7(5-3-6)8(14)12-10(16)13-9(11)15/h2-5H,1H3,(H4,11,12,13,14,15,16)
InChIKeyCTACMSMEMFYAKN-UHFFFAOYSA-N
MW237.28 g/mol
LogP0.68
Rot. Bonds1

About N-(carbamoylcarbamothioyl)-4-methylbenzamide

N-(carbamoylcarbamothioyl)-4-methylbenzamide (PubChem CID 1486927) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is N-(carbamoylcarbamothioyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(carbamoylcarbamothioyl)-4-methylbenzamide
PubChem CID1486927
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC NameN-(carbamoylcarbamothioyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)NC(N)=O)cc1
InChIInChI=1S/C10H11N3O2S/c1-6-2-4-7(5-3-6)8(14)12-10(16)13-9(11)15/h2-5H,1H3,(H4,11,12,13,14,15,16)
InChIKeyCTACMSMEMFYAKN-UHFFFAOYSA-N
XLogP0.68
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 50.68
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)-4-methylbenzamide?
The IUPAC name of N-(carbamoylcarbamothioyl)-4-methylbenzamide (CID 1486927) is N-(carbamoylcarbamothioyl)-4-methylbenzamide.
What is the SMILES notation for N-(carbamoylcarbamothioyl)-4-methylbenzamide?
The canonical SMILES for N-(carbamoylcarbamothioyl)-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)NC(N)=O)cc1.
What is the InChIKey of N-(carbamoylcarbamothioyl)-4-methylbenzamide?
The InChIKey is CTACMSMEMFYAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c1-6-2-4-7(5-3-6)8(14)12-10(16)13-9(11)15/h2-5H,1H3,(H4,11,12,13,14,15,16).
What are the key properties of N-(carbamoylcarbamothioyl)-4-methylbenzamide?
N-(carbamoylcarbamothioyl)-4-methylbenzamide has a molecular weight of 237.28 g/mol, XLogP of 0.68, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(carbamoylcarbamothioyl)-4-methylbenzamide is sourced from PubChem (CID 1486927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).