3,4-dimethyl-6-(4-methylphenyl)-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carbothioamide

C20H21N3S2 — CID 82018044

IUPAC3,4-dimethyl-6-(4-methylphenyl)-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carbothioamide
SMILESCC1=C(C(=S)Nc2ccccc2)C(c2ccc(C)cc2)NC(=S)N1C
InChIInChI=1S/C20H21N3S2/c1-13-9-11-15(12-10-13)18-17(14(2)23(3)20(25)22-18)19(24)21-16-7-5-4-6-8-16/h4-12,18H,1-3H3,(H,21,24)(H,22,25)
InChIKeyLERPQAHMXOBUFX-UHFFFAOYSA-N
MW367.54 g/mol
LogP4.57
Rot. Bonds3

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

3,4-dimethyl-6-(4-methylphenyl)-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carbothioamide (PubChem CID 82018044) has the molecular formula C20H21N3S2 and a molecular weight of 367.54 g/mol. Its IUPAC name is 3,4-dimethyl-6-(4-methylphenyl)-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carbothioamide.

Molecular Properties

Compound Name3,4-dimethyl-6-(4-methylphenyl)-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carbothioamide
PubChem CID82018044
Molecular FormulaC20H21N3S2
Molecular Weight367.54 g/mol
Exact Mass367.12
IUPAC Name3,4-dimethyl-6-(4-methylphenyl)-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carbothioamide
SMILESCC1=C(C(=S)Nc2ccccc2)C(c2ccc(C)cc2)NC(=S)N1C
InChIInChI=1S/C20H21N3S2/c1-13-9-11-15(12-10-13)18-17(14(2)23(3)20(25)22-18)19(24)21-16-7-5-4-6-8-16/h4-12,18H,1-3H3,(H,21,24)(H,22,25)
InChIKeyLERPQAHMXOBUFX-UHFFFAOYSA-N
XLogP4.57
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(4-fluorophenyl)-3,4-dimethyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 19256457
methyl 3,4-dimethyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763396
N,N,3,4-tetramethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 18079465
2-methylpropyl (6S)-3,4-dimethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 93101732
[6-(4-bromophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528787
ethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 812811
ethyl 3,4-dimethyl-6-[4-[(2-phenylcyclopropanecarbonyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4665410
ethyl 3,4-dimethyl-6-[4-[(2-methylbenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4647015
1-[3,4-dimethyl-6-[4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528968
2-methylpropyl 6-[4-(benzylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3925497
methyl 3,4-dimethyl-2-sulfanylidene-6-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 3946117
methyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3255587

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6-(4-methylphenyl)-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carbothioamide?
The IUPAC name of 3,4-dimethyl-6-(4-methylphenyl)-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carbothioamide (CID 82018044) is 3,4-dimethyl-6-(4-methylphenyl)-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carbothioamide.
What is the SMILES notation for 3,4-dimethyl-6-(4-methylphenyl)-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carbothioamide?
The canonical SMILES for 3,4-dimethyl-6-(4-methylphenyl)-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carbothioamide is CC1=C(C(=S)Nc2ccccc2)C(c2ccc(C)cc2)NC(=S)N1C.
What is the InChIKey of 3,4-dimethyl-6-(4-methylphenyl)-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carbothioamide?
The InChIKey is LERPQAHMXOBUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3S2/c1-13-9-11-15(12-10-13)18-17(14(2)23(3)20(25)22-18)19(24)21-16-7-5-4-6-8-16/h4-12,18H,1-3H3,(H,21,24)(H,22,25).
What are the key properties of 3,4-dimethyl-6-(4-methylphenyl)-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carbothioamide?
3,4-dimethyl-6-(4-methylphenyl)-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carbothioamide has a molecular weight of 367.54 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-(4-methylphenyl)-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carbothioamide is sourced from PubChem (CID 82018044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).