N,N,4-trimethyl-6-(3-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C21H23N3OS — CID 46802451

IUPACN,N,4-trimethyl-6-(3-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)C(c2cccc(C)c2)NC(=S)N1c1ccccc1
InChIInChI=1S/C21H23N3OS/c1-14-9-8-10-16(13-14)19-18(20(25)23(3)4)15(2)24(21(26)22-19)17-11-6-5-7-12-17/h5-13,19H,1-4H3,(H,22,26)
InChIKeyPZACUYMVGCGGCF-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.79
Rot. Bonds3

About N,N,4-trimethyl-6-(3-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

N,N,4-trimethyl-6-(3-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 46802451) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is N,N,4-trimethyl-6-(3-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound NameN,N,4-trimethyl-6-(3-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
PubChem CID46802451
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC NameN,N,4-trimethyl-6-(3-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)C(c2cccc(C)c2)NC(=S)N1c1ccccc1
InChIInChI=1S/C21H23N3OS/c1-14-9-8-10-16(13-14)19-18(20(25)23(3)4)15(2)24(21(26)22-19)17-11-6-5-7-12-17/h5-13,19H,1-4H3,(H,22,26)
InChIKeyPZACUYMVGCGGCF-UHFFFAOYSA-N
XLogP3.79
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6R)-N,N,4-trimethyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 8727696
6-(3-fluorophenyl)-N,N,4-trimethyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 17481344
methyl 4-[5-(dimethylcarbamoyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
CID 42994806
methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650150
methyl (6R)-4-methyl-6-(3-methylphenyl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970083
6-(4-chloro-3-nitrophenyl)-N,N,4-trimethyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42994798
(6S)-N,N,4-trimethyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
CID 8727729
ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650090
(6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-N,N,4-trimethyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 25357034
N,N,3,4-tetramethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 18079465
(6R)-3-cyclopropyl-N,N,4-trimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 94441015
(6S)-3-(3-bromophenyl)-N,N,4-trimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxamide
CID 97022509

Frequently Asked Questions

What is the IUPAC name of N,N,4-trimethyl-6-(3-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of N,N,4-trimethyl-6-(3-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 46802451) is N,N,4-trimethyl-6-(3-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for N,N,4-trimethyl-6-(3-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for N,N,4-trimethyl-6-(3-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)N(C)C)C(c2cccc(C)c2)NC(=S)N1c1ccccc1.
What is the InChIKey of N,N,4-trimethyl-6-(3-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is PZACUYMVGCGGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-14-9-8-10-16(13-14)19-18(20(25)23(3)4)15(2)24(21(26)22-19)17-11-6-5-7-12-17/h5-13,19H,1-4H3,(H,22,26).
What are the key properties of N,N,4-trimethyl-6-(3-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
N,N,4-trimethyl-6-(3-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 365.50 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,4-trimethyl-6-(3-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 46802451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).