[carbamimidoyl-(carbamothioylamino)amino]urea

C3H9N7OS — CID 149435680

IUPAC[carbamimidoyl-(carbamothioylamino)amino]urea
SMILES[H]/N=C(\N)N(NC(N)=O)NC(N)=S
InChIInChI=1S/C3H9N7OS/c4-1(5)10(8-2(6)11)9-3(7)12/h(H3,4,5)(H3,6,8,11)(H3,7,9,12)
InChIKeyPCVBJDAPADVNLF-UHFFFAOYSA-N
MW191.22 g/mol
LogP-2.49
Rot. Bonds

About [carbamimidoyl-(carbamothioylamino)amino]urea

[carbamimidoyl-(carbamothioylamino)amino]urea (PubChem CID 149435680) has the molecular formula C3H9N7OS and a molecular weight of 191.22 g/mol. Its IUPAC name is [carbamimidoyl-(carbamothioylamino)amino]urea.

Molecular Properties

Compound Name[carbamimidoyl-(carbamothioylamino)amino]urea
PubChem CID149435680
Molecular FormulaC3H9N7OS
Molecular Weight191.22 g/mol
Exact Mass191.06
IUPAC Name[carbamimidoyl-(carbamothioylamino)amino]urea
SMILES[H]/N=C(\N)N(NC(N)=O)NC(N)=S
InChIInChI=1S/C3H9N7OS/c4-1(5)10(8-2(6)11)9-3(7)12/h(H3,4,5)(H3,6,8,11)(H3,7,9,12)
InChIKeyPCVBJDAPADVNLF-UHFFFAOYSA-N
XLogP-2.49
TPSA146.28 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500191.22
LogP ≤ 5-2.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [carbamimidoyl-(carbamothioylamino)amino]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [carbamimidoyl-(carbamothioylamino)amino]urea?
The IUPAC name of [carbamimidoyl-(carbamothioylamino)amino]urea (CID 149435680) is [carbamimidoyl-(carbamothioylamino)amino]urea.
What is the SMILES notation for [carbamimidoyl-(carbamothioylamino)amino]urea?
The canonical SMILES for [carbamimidoyl-(carbamothioylamino)amino]urea is [H]/N=C(\N)N(NC(N)=O)NC(N)=S.
What is the InChIKey of [carbamimidoyl-(carbamothioylamino)amino]urea?
The InChIKey is PCVBJDAPADVNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N7OS/c4-1(5)10(8-2(6)11)9-3(7)12/h(H3,4,5)(H3,6,8,11)(H3,7,9,12).
What are the key properties of [carbamimidoyl-(carbamothioylamino)amino]urea?
[carbamimidoyl-(carbamothioylamino)amino]urea has a molecular weight of 191.22 g/mol, XLogP of -2.49, 0 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [carbamimidoyl-(carbamothioylamino)amino]urea is sourced from PubChem (CID 149435680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).