1-methyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea

C6H7N5O3S — CID 137199499

IUPAC1-methyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea
SMILESCN(N=C1NC(=O)C(=O)C(=O)N1)C(N)=S
InChIInChI=1S/C6H7N5O3S/c1-11(5(7)15)10-6-8-3(13)2(12)4(14)9-6/h1H3,(H2,7,15)(H2,8,9,10,13,14)
InChIKeyQJDJNWVKWZGLGX-UHFFFAOYSA-N
MW229.22 g/mol
LogP-2.75
Rot. Bonds1

About 1-methyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea

1-methyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea (PubChem CID 137199499) has the molecular formula C6H7N5O3S and a molecular weight of 229.22 g/mol. Its IUPAC name is 1-methyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea.

Molecular Properties

Compound Name1-methyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea
PubChem CID137199499
Molecular FormulaC6H7N5O3S
Molecular Weight229.22 g/mol
Exact Mass229.03
IUPAC Name1-methyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea
SMILESCN(N=C1NC(=O)C(=O)C(=O)N1)C(N)=S
InChIInChI=1S/C6H7N5O3S/c1-11(5(7)15)10-6-8-3(13)2(12)4(14)9-6/h1H3,(H2,7,15)(H2,8,9,10,13,14)
InChIKeyQJDJNWVKWZGLGX-UHFFFAOYSA-N
XLogP-2.75
TPSA116.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.22
LogP ≤ 5-2.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea?
The IUPAC name of 1-methyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea (CID 137199499) is 1-methyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea.
What is the SMILES notation for 1-methyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea?
The canonical SMILES for 1-methyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea is CN(N=C1NC(=O)C(=O)C(=O)N1)C(N)=S.
What is the InChIKey of 1-methyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea?
The InChIKey is QJDJNWVKWZGLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5O3S/c1-11(5(7)15)10-6-8-3(13)2(12)4(14)9-6/h1H3,(H2,7,15)(H2,8,9,10,13,14).
What are the key properties of 1-methyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea?
1-methyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea has a molecular weight of 229.22 g/mol, XLogP of -2.75, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea is sourced from PubChem (CID 137199499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).