3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide

C9H16N8O4S2 — CID 10594934

IUPAC3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
SMILES[H]/N=C(\N)N(C)CC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIInChI=1S/C9H16N8O4S2/c1-17(7(10)11)4-6(19)13-3-2-5(18)14-8-15-16-9(22-8)23(12,20)21/h2-4H2,1H3,(H3,10,11)(H,13,19)(H2,12,20,21)(H,14,15,18)
InChIKeyDCHWBJNKHKXUAM-UHFFFAOYSA-N
MW364.41 g/mol
LogP-2.54
Rot. Bonds7

About 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide

3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 10594934) has the molecular formula C9H16N8O4S2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID10594934
Molecular FormulaC9H16N8O4S2
Molecular Weight364.41 g/mol
Exact Mass364.07
IUPAC Name3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
SMILES[H]/N=C(\N)N(C)CC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIInChI=1S/C9H16N8O4S2/c1-17(7(10)11)4-6(19)13-3-2-5(18)14-8-15-16-9(22-8)23(12,20)21/h2-4H2,1H3,(H3,10,11)(H,13,19)(H2,12,20,21)(H,14,15,18)
InChIKeyDCHWBJNKHKXUAM-UHFFFAOYSA-N
XLogP-2.54
TPSA197.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 5-2.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide (CID 10594934) is 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide is [H]/N=C(\N)N(C)CC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1.
What is the InChIKey of 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is DCHWBJNKHKXUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N8O4S2/c1-17(7(10)11)4-6(19)13-3-2-5(18)14-8-15-16-9(22-8)23(12,20)21/h2-4H2,1H3,(H3,10,11)(H,13,19)(H2,12,20,21)(H,14,15,18).
What are the key properties of 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide?
3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 364.41 g/mol, XLogP of -2.54, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 10594934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).