5-(4-cyclopropylphenyl)-3,6-dimethyl-2-methylidene-6-(4-phenylthiophen-2-yl)-1,3-diazinan-4-one;fluoromethane

C27H29FN2OS — CID 145460929

IUPAC5-(4-cyclopropylphenyl)-3,6-dimethyl-2-methylidene-6-(4-phenylthiophen-2-yl)-1,3-diazinan-4-one;fluoromethane
SMILESC=C1NC(C)(c2cc(-c3ccccc3)cs2)C(c2ccc(C3CC3)cc2)C(=O)N1C.CF
InChIInChI=1S/C26H26N2OS.CH3F/c1-17-27-26(2,23-15-22(16-30-23)18-7-5-4-6-8-18)24(25(29)28(17)3)21-13-11-20(12-14-21)19-9-10-19;1-2/h4-8,11-16,19,24,27H,1,9-10H2,2-3H3;1H3
InChIKeyLIEAGZMWGQCSPT-UHFFFAOYSA-N
MW448.61 g/mol
LogP6.41
Rot. Bonds4

About 5-(4-cyclopropylphenyl)-3,6-dimethyl-2-methylidene-6-(4-phenylthiophen-2-yl)-1,3-diazinan-4-one;fluoromethane

5-(4-cyclopropylphenyl)-3,6-dimethyl-2-methylidene-6-(4-phenylthiophen-2-yl)-1,3-diazinan-4-one;fluoromethane (PubChem CID 145460929) has the molecular formula C27H29FN2OS and a molecular weight of 448.61 g/mol. Its IUPAC name is 5-(4-cyclopropylphenyl)-3,6-dimethyl-2-methylidene-6-(4-phenylthiophen-2-yl)-1,3-diazinan-4-one;fluoromethane.

Molecular Properties

Compound Name5-(4-cyclopropylphenyl)-3,6-dimethyl-2-methylidene-6-(4-phenylthiophen-2-yl)-1,3-diazinan-4-one;fluoromethane
PubChem CID145460929
Molecular FormulaC27H29FN2OS
Molecular Weight448.61 g/mol
Exact Mass448.20
IUPAC Name5-(4-cyclopropylphenyl)-3,6-dimethyl-2-methylidene-6-(4-phenylthiophen-2-yl)-1,3-diazinan-4-one;fluoromethane
SMILESC=C1NC(C)(c2cc(-c3ccccc3)cs2)C(c2ccc(C3CC3)cc2)C(=O)N1C.CF
InChIInChI=1S/C26H26N2OS.CH3F/c1-17-27-26(2,23-15-22(16-30-23)18-7-5-4-6-8-18)24(25(29)28(17)3)21-13-11-20(12-14-21)19-9-10-19;1-2/h4-8,11-16,19,24,27H,1,9-10H2,2-3H3;1H3
InChIKeyLIEAGZMWGQCSPT-UHFFFAOYSA-N
XLogP6.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylphenyl)-3,6-dimethyl-2-methylidene-6-(4-phenylthiophen-2-yl)-1,3-diazinan-4-one;fluoromethane?
The IUPAC name of 5-(4-cyclopropylphenyl)-3,6-dimethyl-2-methylidene-6-(4-phenylthiophen-2-yl)-1,3-diazinan-4-one;fluoromethane (CID 145460929) is 5-(4-cyclopropylphenyl)-3,6-dimethyl-2-methylidene-6-(4-phenylthiophen-2-yl)-1,3-diazinan-4-one;fluoromethane.
What is the SMILES notation for 5-(4-cyclopropylphenyl)-3,6-dimethyl-2-methylidene-6-(4-phenylthiophen-2-yl)-1,3-diazinan-4-one;fluoromethane?
The canonical SMILES for 5-(4-cyclopropylphenyl)-3,6-dimethyl-2-methylidene-6-(4-phenylthiophen-2-yl)-1,3-diazinan-4-one;fluoromethane is C=C1NC(C)(c2cc(-c3ccccc3)cs2)C(c2ccc(C3CC3)cc2)C(=O)N1C.CF.
What is the InChIKey of 5-(4-cyclopropylphenyl)-3,6-dimethyl-2-methylidene-6-(4-phenylthiophen-2-yl)-1,3-diazinan-4-one;fluoromethane?
The InChIKey is LIEAGZMWGQCSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2OS.CH3F/c1-17-27-26(2,23-15-22(16-30-23)18-7-5-4-6-8-18)24(25(29)28(17)3)21-13-11-20(12-14-21)19-9-10-19;1-2/h4-8,11-16,19,24,27H,1,9-10H2,2-3H3;1H3.
What are the key properties of 5-(4-cyclopropylphenyl)-3,6-dimethyl-2-methylidene-6-(4-phenylthiophen-2-yl)-1,3-diazinan-4-one;fluoromethane?
5-(4-cyclopropylphenyl)-3,6-dimethyl-2-methylidene-6-(4-phenylthiophen-2-yl)-1,3-diazinan-4-one;fluoromethane has a molecular weight of 448.61 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropylphenyl)-3,6-dimethyl-2-methylidene-6-(4-phenylthiophen-2-yl)-1,3-diazinan-4-one;fluoromethane is sourced from PubChem (CID 145460929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).