(6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone

C12H12N2OS — CID 708289

IUPAC(6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)CNC(=S)N1
InChIInChI=1S/C12H12N2OS/c1-8-10(7-13-12(16)14-8)11(15)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,13,14,16)
InChIKeyBDQIEAKGMAFSGP-UHFFFAOYSA-N
MW232.31 g/mol
LogP1.62
Rot. Bonds2

About (6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone

(6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone (PubChem CID 708289) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is (6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone.

Molecular Properties

Compound Name(6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone
PubChem CID708289
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name(6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)CNC(=S)N1
InChIInChI=1S/C12H12N2OS/c1-8-10(7-13-12(16)14-8)11(15)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,13,14,16)
InChIKeyBDQIEAKGMAFSGP-UHFFFAOYSA-N
XLogP1.62
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 51.62
H-Bond Donors ≤ 52
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 (6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone?
The IUPAC name of (6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone (CID 708289) is (6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone.
What is the SMILES notation for (6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone?
The canonical SMILES for (6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone is CC1=C(C(=O)c2ccccc2)CNC(=S)N1.
What is the InChIKey of (6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone?
The InChIKey is BDQIEAKGMAFSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-8-10(7-13-12(16)14-8)11(15)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,13,14,16).
What are the key properties of (6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone?
(6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone has a molecular weight of 232.31 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)-phenylmethanone is sourced from PubChem (CID 708289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).