6-(3-cyanophenyl)-N,N-diethyl-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C18H22N4OS — CID 18144310

IUPAC6-(3-cyanophenyl)-N,N-diethyl-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N(C)C(=S)NC1c1cccc(C#N)c1
InChIInChI=1S/C18H22N4OS/c1-5-22(6-2)17(23)15-12(3)21(4)18(24)20-16(15)14-9-7-8-13(10-14)11-19/h7-10,16H,5-6H2,1-4H3,(H,20,24)
InChIKeyGXOXHXUYUCBVPI-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.56
Rot. Bonds4

About 6-(3-cyanophenyl)-N,N-diethyl-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

6-(3-cyanophenyl)-N,N-diethyl-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 18144310) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 6-(3-cyanophenyl)-N,N-diethyl-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-(3-cyanophenyl)-N,N-diethyl-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
PubChem CID18144310
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name6-(3-cyanophenyl)-N,N-diethyl-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N(C)C(=S)NC1c1cccc(C#N)c1
InChIInChI=1S/C18H22N4OS/c1-5-22(6-2)17(23)15-12(3)21(4)18(24)20-16(15)14-9-7-8-13(10-14)11-19/h7-10,16H,5-6H2,1-4H3,(H,20,24)
InChIKeyGXOXHXUYUCBVPI-UHFFFAOYSA-N
XLogP2.56
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3-cyanophenyl)-3,4-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42935324
ethyl 6-(3-fluorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 19256451
methyl (6R)-6-(3-cyanophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 41462541
methyl 6-(3-cyanophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 22108565
methyl (6R)-6-(3-cyanophenyl)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42031231
ethyl 6-[3-(cyclopropanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763347
methyl (6R)-6-(3-cyanophenyl)-4-methyl-2-oxo-3-(2,2,2-trifluoroethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 30658724
[3,4-dimethyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528765
methyl 3,4-dimethyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763396
(6S)-6-(4-chloro-3-nitrophenyl)-N,N,3,4-tetramethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 29354515
3-cyano-N-(cyanomethyl)-N-ethylbenzamide
CID 47446256
6-(3-ethoxy-4-methoxyphenyl)-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 4831371

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanophenyl)-N,N-diethyl-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of 6-(3-cyanophenyl)-N,N-diethyl-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 18144310) is 6-(3-cyanophenyl)-N,N-diethyl-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 6-(3-cyanophenyl)-N,N-diethyl-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 6-(3-cyanophenyl)-N,N-diethyl-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is CCN(CC)C(=O)C1=C(C)N(C)C(=S)NC1c1cccc(C#N)c1.
What is the InChIKey of 6-(3-cyanophenyl)-N,N-diethyl-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is GXOXHXUYUCBVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-5-22(6-2)17(23)15-12(3)21(4)18(24)20-16(15)14-9-7-8-13(10-14)11-19/h7-10,16H,5-6H2,1-4H3,(H,20,24).
What are the key properties of 6-(3-cyanophenyl)-N,N-diethyl-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
6-(3-cyanophenyl)-N,N-diethyl-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 342.47 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanophenyl)-N,N-diethyl-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 18144310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).