6-(2-chlorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxamide

C16H20ClN3OS — CID 123412912

IUPAC6-(2-chlorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)C1C(C)=NC(=S)NC1c1ccccc1Cl
InChIInChI=1S/C16H20ClN3OS/c1-4-20(5-2)15(21)13-10(3)18-16(22)19-14(13)11-8-6-7-9-12(11)17/h6-9,13-14H,4-5H2,1-3H3,(H,19,22)
InChIKeyOJNPDCGGPZUMEZ-UHFFFAOYSA-N
MW337.88 g/mol
LogP3.21
Rot. Bonds4

About 6-(2-chlorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxamide

6-(2-chlorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 123412912) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-(2-chlorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID123412912
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name6-(2-chlorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)C1C(C)=NC(=S)NC1c1ccccc1Cl
InChIInChI=1S/C16H20ClN3OS/c1-4-20(5-2)15(21)13-10(3)18-16(22)19-14(13)11-8-6-7-9-12(11)17/h6-9,13-14H,4-5H2,1-3H3,(H,19,22)
InChIKeyOJNPDCGGPZUMEZ-UHFFFAOYSA-N
XLogP3.21
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 53.21
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 6-(2-chlorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 6-(2-chlorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxamide (CID 123412912) is 6-(2-chlorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 6-(2-chlorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 6-(2-chlorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxamide is CCN(CC)C(=O)C1C(C)=NC(=S)NC1c1ccccc1Cl.
What is the InChIKey of 6-(2-chlorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is OJNPDCGGPZUMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-4-20(5-2)15(21)13-10(3)18-16(22)19-14(13)11-8-6-7-9-12(11)17/h6-9,13-14H,4-5H2,1-3H3,(H,19,22).
What are the key properties of 6-(2-chlorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxamide?
6-(2-chlorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 337.88 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 123412912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).