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

C7H9N5O3S — CID 137199503

IUPAC1-ethyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea
SMILESCCN(N=C1NC(=O)C(=O)C(=O)N1)C(N)=S
InChIInChI=1S/C7H9N5O3S/c1-2-12(6(8)16)11-7-9-4(14)3(13)5(15)10-7/h2H2,1H3,(H2,8,16)(H2,9,10,11,14,15)
InChIKeyZUYSUVFAVMVBKW-UHFFFAOYSA-N
MW243.25 g/mol
LogP-2.36
Rot. Bonds2

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

1-ethyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea (PubChem CID 137199503) has the molecular formula C7H9N5O3S and a molecular weight of 243.25 g/mol. Its IUPAC name is 1-ethyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea.

Molecular Properties

Compound Name1-ethyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea
PubChem CID137199503
Molecular FormulaC7H9N5O3S
Molecular Weight243.25 g/mol
Exact Mass243.04
IUPAC Name1-ethyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea
SMILESCCN(N=C1NC(=O)C(=O)C(=O)N1)C(N)=S
InChIInChI=1S/C7H9N5O3S/c1-2-12(6(8)16)11-7-9-4(14)3(13)5(15)10-7/h2H2,1H3,(H2,8,16)(H2,9,10,11,14,15)
InChIKeyZUYSUVFAVMVBKW-UHFFFAOYSA-N
XLogP-2.36
TPSA116.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 5-2.36
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-ethyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea?
The IUPAC name of 1-ethyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea (CID 137199503) is 1-ethyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea.
What is the SMILES notation for 1-ethyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea?
The canonical SMILES for 1-ethyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea is CCN(N=C1NC(=O)C(=O)C(=O)N1)C(N)=S.
What is the InChIKey of 1-ethyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea?
The InChIKey is ZUYSUVFAVMVBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O3S/c1-2-12(6(8)16)11-7-9-4(14)3(13)5(15)10-7/h2H2,1H3,(H2,8,16)(H2,9,10,11,14,15).
What are the key properties of 1-ethyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea?
1-ethyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea has a molecular weight of 243.25 g/mol, XLogP of -2.36, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[(4,5,6-trioxo-1,3-diazinan-2-ylidene)amino]thiourea is sourced from PubChem (CID 137199503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).