6-amino-2-sulfanylidene-1,3-diazinan-4-one

C4H7N3OS — CID 71303898

IUPAC6-amino-2-sulfanylidene-1,3-diazinan-4-one
SMILESNC1CC(=O)NC(=S)N1
InChIInChI=1S/C4H7N3OS/c5-2-1-3(8)7-4(9)6-2/h2H,1,5H2,(H2,6,7,8,9)
InChIKeyIWXQGLKXRNXAPY-UHFFFAOYSA-N
MW145.19 g/mol
LogP-1.33
Rot. Bonds

About 6-amino-2-sulfanylidene-1,3-diazinan-4-one

6-amino-2-sulfanylidene-1,3-diazinan-4-one (PubChem CID 71303898) has the molecular formula C4H7N3OS and a molecular weight of 145.19 g/mol. Its IUPAC name is 6-amino-2-sulfanylidene-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-amino-2-sulfanylidene-1,3-diazinan-4-one
PubChem CID71303898
Molecular FormulaC4H7N3OS
Molecular Weight145.19 g/mol
Exact Mass145.03
IUPAC Name6-amino-2-sulfanylidene-1,3-diazinan-4-one
SMILESNC1CC(=O)NC(=S)N1
InChIInChI=1S/C4H7N3OS/c5-2-1-3(8)7-4(9)6-2/h2H,1,5H2,(H2,6,7,8,9)
InChIKeyIWXQGLKXRNXAPY-UHFFFAOYSA-N
XLogP-1.33
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.19
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Thiobarbituric acid
CID 2723628
Nsc-56904
CID 4466144
1-Propyl-2-sulfanylidene-1,3-diazinan-4-one
CID 4233756
Dihydro-2-thiouracil
CID 12281624
2,6-Bis(sulfanylidene)tetrahydropyrimidin-4(1H)-one
CID 4260880
Stk201358
CID 7341569
2-Thio-barbituric acid monohydrate
CID 129727612
Thiobarbituric acid-hydrochloric acid
CID 156579793
2-Sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one
CID 13313794
Sodium 2-Thiobarbiturate
CID 56924476
5-Fluoro-2-mercapto-6-methylpyrimidin-4-ol
CID 86205376
1-(dimethylamino)-2-thioxotetrahydropyrimidin-4(1H)-one
CID 3606068

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-sulfanylidene-1,3-diazinan-4-one?
The IUPAC name of 6-amino-2-sulfanylidene-1,3-diazinan-4-one (CID 71303898) is 6-amino-2-sulfanylidene-1,3-diazinan-4-one.
What is the SMILES notation for 6-amino-2-sulfanylidene-1,3-diazinan-4-one?
The canonical SMILES for 6-amino-2-sulfanylidene-1,3-diazinan-4-one is NC1CC(=O)NC(=S)N1.
What is the InChIKey of 6-amino-2-sulfanylidene-1,3-diazinan-4-one?
The InChIKey is IWXQGLKXRNXAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3OS/c5-2-1-3(8)7-4(9)6-2/h2H,1,5H2,(H2,6,7,8,9).
What are the key properties of 6-amino-2-sulfanylidene-1,3-diazinan-4-one?
6-amino-2-sulfanylidene-1,3-diazinan-4-one has a molecular weight of 145.19 g/mol, XLogP of -1.33, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-sulfanylidene-1,3-diazinan-4-one is sourced from PubChem (CID 71303898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).