1-(4-butylphenyl)-2-sulfanylidene-1,3-diazinan-4-one

C14H18N2OS — CID 76943148

IUPAC1-(4-butylphenyl)-2-sulfanylidene-1,3-diazinan-4-one
SMILESCCCCc1ccc(N2CCC(=O)NC2=S)cc1
InChIInChI=1S/C14H18N2OS/c1-2-3-4-11-5-7-12(8-6-11)16-10-9-13(17)15-14(16)18/h5-8H,2-4,9-10H2,1H3,(H,15,17,18)
InChIKeyCHPRYUZQQIJHOE-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.64
Rot. Bonds4

About 1-(4-butylphenyl)-2-sulfanylidene-1,3-diazinan-4-one

1-(4-butylphenyl)-2-sulfanylidene-1,3-diazinan-4-one (PubChem CID 76943148) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 1-(4-butylphenyl)-2-sulfanylidene-1,3-diazinan-4-one.

Molecular Properties

Compound Name1-(4-butylphenyl)-2-sulfanylidene-1,3-diazinan-4-one
PubChem CID76943148
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name1-(4-butylphenyl)-2-sulfanylidene-1,3-diazinan-4-one
SMILESCCCCc1ccc(N2CCC(=O)NC2=S)cc1
InChIInChI=1S/C14H18N2OS/c1-2-3-4-11-5-7-12(8-6-11)16-10-9-13(17)15-14(16)18/h5-8H,2-4,9-10H2,1H3,(H,15,17,18)
InChIKeyCHPRYUZQQIJHOE-UHFFFAOYSA-N
XLogP2.64
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-2-sulfanylidene-1,3-diazinan-4-one?
The IUPAC name of 1-(4-butylphenyl)-2-sulfanylidene-1,3-diazinan-4-one (CID 76943148) is 1-(4-butylphenyl)-2-sulfanylidene-1,3-diazinan-4-one.
What is the SMILES notation for 1-(4-butylphenyl)-2-sulfanylidene-1,3-diazinan-4-one?
The canonical SMILES for 1-(4-butylphenyl)-2-sulfanylidene-1,3-diazinan-4-one is CCCCc1ccc(N2CCC(=O)NC2=S)cc1.
What is the InChIKey of 1-(4-butylphenyl)-2-sulfanylidene-1,3-diazinan-4-one?
The InChIKey is CHPRYUZQQIJHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-2-3-4-11-5-7-12(8-6-11)16-10-9-13(17)15-14(16)18/h5-8H,2-4,9-10H2,1H3,(H,15,17,18).
What are the key properties of 1-(4-butylphenyl)-2-sulfanylidene-1,3-diazinan-4-one?
1-(4-butylphenyl)-2-sulfanylidene-1,3-diazinan-4-one has a molecular weight of 262.38 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-2-sulfanylidene-1,3-diazinan-4-one is sourced from PubChem (CID 76943148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).