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

C12H11ClN2OS — CID 166450001

IUPAC(4-chlorophenyl)-(6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone
SMILESCC1=C(C(=O)c2ccc(Cl)cc2)CNC(=S)N1
InChIInChI=1S/C12H11ClN2OS/c1-7-10(6-14-12(17)15-7)11(16)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H2,14,15,17)
InChIKeyODUJZDLVJWQTRT-UHFFFAOYSA-N
MW266.75 g/mol
LogP2.27
Rot. Bonds2

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

(4-chlorophenyl)-(6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone (PubChem CID 166450001) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is (4-chlorophenyl)-(6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-(6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone
PubChem CID166450001
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name(4-chlorophenyl)-(6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone
SMILESCC1=C(C(=O)c2ccc(Cl)cc2)CNC(=S)N1
InChIInChI=1S/C12H11ClN2OS/c1-7-10(6-14-12(17)15-7)11(16)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H2,14,15,17)
InChIKeyODUJZDLVJWQTRT-UHFFFAOYSA-N
XLogP2.27
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 52.27
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 (4-chlorophenyl)-(6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone?
The IUPAC name of (4-chlorophenyl)-(6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone (CID 166450001) is (4-chlorophenyl)-(6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone.
What is the SMILES notation for (4-chlorophenyl)-(6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone?
The canonical SMILES for (4-chlorophenyl)-(6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone is CC1=C(C(=O)c2ccc(Cl)cc2)CNC(=S)N1.
What is the InChIKey of (4-chlorophenyl)-(6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone?
The InChIKey is ODUJZDLVJWQTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c1-7-10(6-14-12(17)15-7)11(16)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H2,14,15,17).
What are the key properties of (4-chlorophenyl)-(6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone?
(4-chlorophenyl)-(6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone has a molecular weight of 266.75 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone is sourced from PubChem (CID 166450001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).