2-[carbamimidoyl(methyl)amino]-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide

C11H14N6O3S2 — CID 10807238

IUPAC2-[carbamimidoyl(methyl)amino]-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide
SMILES[H]/N=C(\N)N(C)CC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1
InChIInChI=1S/C11H14N6O3S2/c1-17(10(12)13)5-9(18)15-6-2-3-7-8(4-6)21-11(16-7)22(14,19)20/h2-4H,5H2,1H3,(H3,12,13)(H,15,18)(H2,14,19,20)
InChIKeyRCMWOTCXCCDSQD-UHFFFAOYSA-N
MW342.41 g/mol
LogP-0.29
Rot. Bonds4

About 2-[carbamimidoyl(methyl)amino]-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide

2-[carbamimidoyl(methyl)amino]-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 10807238) has the molecular formula C11H14N6O3S2 and a molecular weight of 342.41 g/mol. Its IUPAC name is 2-[carbamimidoyl(methyl)amino]-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound Name2-[carbamimidoyl(methyl)amino]-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide
PubChem CID10807238
Molecular FormulaC11H14N6O3S2
Molecular Weight342.41 g/mol
Exact Mass342.06
IUPAC Name2-[carbamimidoyl(methyl)amino]-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide
SMILES[H]/N=C(\N)N(C)CC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1
InChIInChI=1S/C11H14N6O3S2/c1-17(10(12)13)5-9(18)15-6-2-3-7-8(4-6)21-11(16-7)22(14,19)20/h2-4H,5H2,1H3,(H3,12,13)(H,15,18)(H2,14,19,20)
InChIKeyRCMWOTCXCCDSQD-UHFFFAOYSA-N
XLogP-0.29
TPSA155.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[carbamimidoyl(methyl)amino]-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of 2-[carbamimidoyl(methyl)amino]-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide (CID 10807238) is 2-[carbamimidoyl(methyl)amino]-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for 2-[carbamimidoyl(methyl)amino]-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for 2-[carbamimidoyl(methyl)amino]-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide is [H]/N=C(\N)N(C)CC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1.
What is the InChIKey of 2-[carbamimidoyl(methyl)amino]-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is RCMWOTCXCCDSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O3S2/c1-17(10(12)13)5-9(18)15-6-2-3-7-8(4-6)21-11(16-7)22(14,19)20/h2-4H,5H2,1H3,(H3,12,13)(H,15,18)(H2,14,19,20).
What are the key properties of 2-[carbamimidoyl(methyl)amino]-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide?
2-[carbamimidoyl(methyl)amino]-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 342.41 g/mol, XLogP of -0.29, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carbamimidoyl(methyl)amino]-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 10807238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).