[3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]cyanamide

C10H13N5OS2 — CID 20643161

IUPAC[3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]cyanamide
SMILESCSc1ncc(CN2COCN(C)/C2=N\C#N)s1
InChIInChI=1S/C10H13N5OS2/c1-14-6-16-7-15(9(14)13-5-11)4-8-3-12-10(17-2)18-8/h3H,4,6-7H2,1-2H3/b13-9+
InChIKeyPKSZJZZNNDFTHH-UKTHLTGXSA-N
MW283.38 g/mol
LogP1.38
Rot. Bonds3

About [3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]cyanamide

[3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]cyanamide (PubChem CID 20643161) has the molecular formula C10H13N5OS2 and a molecular weight of 283.38 g/mol. Its IUPAC name is [3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]cyanamide.

Molecular Properties

Compound Name[3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]cyanamide
PubChem CID20643161
Molecular FormulaC10H13N5OS2
Molecular Weight283.38 g/mol
Exact Mass283.06
IUPAC Name[3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]cyanamide
SMILESCSc1ncc(CN2COCN(C)/C2=N\C#N)s1
InChIInChI=1S/C10H13N5OS2/c1-14-6-16-7-15(9(14)13-5-11)4-8-3-12-10(17-2)18-8/h3H,4,6-7H2,1-2H3/b13-9+
InChIKeyPKSZJZZNNDFTHH-UKTHLTGXSA-N
XLogP1.38
TPSA64.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]cyanamide?
The IUPAC name of [3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]cyanamide (CID 20643161) is [3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]cyanamide.
What is the SMILES notation for [3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]cyanamide?
The canonical SMILES for [3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]cyanamide is CSc1ncc(CN2COCN(C)/C2=N\C#N)s1.
What is the InChIKey of [3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]cyanamide?
The InChIKey is PKSZJZZNNDFTHH-UKTHLTGXSA-N. The full InChI is InChI=1S/C10H13N5OS2/c1-14-6-16-7-15(9(14)13-5-11)4-8-3-12-10(17-2)18-8/h3H,4,6-7H2,1-2H3/b13-9+.
What are the key properties of [3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]cyanamide?
[3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]cyanamide has a molecular weight of 283.38 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]cyanamide is sourced from PubChem (CID 20643161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).