2-imino-3-methyl-5-propyl-1,3,5-thiadiazinan-4-one

C7H13N3OS — CID 170909334

IUPAC2-imino-3-methyl-5-propyl-1,3,5-thiadiazinan-4-one
SMILES[H]/N=C1\SCN(CCC)C(=O)N1C
InChIInChI=1S/C7H13N3OS/c1-3-4-10-5-12-6(8)9(2)7(10)11/h8H,3-5H2,1-2H3/b8-6-
InChIKeyFKCYKWSZQIGVLU-VURMDHGXSA-N
MW187.27 g/mol
LogP1.39
Rot. Bonds2

About 2-imino-3-methyl-5-propyl-1,3,5-thiadiazinan-4-one

2-imino-3-methyl-5-propyl-1,3,5-thiadiazinan-4-one (PubChem CID 170909334) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 2-imino-3-methyl-5-propyl-1,3,5-thiadiazinan-4-one.

Molecular Properties

Compound Name2-imino-3-methyl-5-propyl-1,3,5-thiadiazinan-4-one
PubChem CID170909334
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name2-imino-3-methyl-5-propyl-1,3,5-thiadiazinan-4-one
SMILES[H]/N=C1\SCN(CCC)C(=O)N1C
InChIInChI=1S/C7H13N3OS/c1-3-4-10-5-12-6(8)9(2)7(10)11/h8H,3-5H2,1-2H3/b8-6-
InChIKeyFKCYKWSZQIGVLU-VURMDHGXSA-N
XLogP1.39
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-imino-3-methyl-5-propyl-1,3,5-thiadiazinan-4-one?
The IUPAC name of 2-imino-3-methyl-5-propyl-1,3,5-thiadiazinan-4-one (CID 170909334) is 2-imino-3-methyl-5-propyl-1,3,5-thiadiazinan-4-one.
What is the SMILES notation for 2-imino-3-methyl-5-propyl-1,3,5-thiadiazinan-4-one?
The canonical SMILES for 2-imino-3-methyl-5-propyl-1,3,5-thiadiazinan-4-one is [H]/N=C1\SCN(CCC)C(=O)N1C.
What is the InChIKey of 2-imino-3-methyl-5-propyl-1,3,5-thiadiazinan-4-one?
The InChIKey is FKCYKWSZQIGVLU-VURMDHGXSA-N. The full InChI is InChI=1S/C7H13N3OS/c1-3-4-10-5-12-6(8)9(2)7(10)11/h8H,3-5H2,1-2H3/b8-6-.
What are the key properties of 2-imino-3-methyl-5-propyl-1,3,5-thiadiazinan-4-one?
2-imino-3-methyl-5-propyl-1,3,5-thiadiazinan-4-one has a molecular weight of 187.27 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-3-methyl-5-propyl-1,3,5-thiadiazinan-4-one is sourced from PubChem (CID 170909334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).