2-benzylsulfanyl-5-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide

C22H18N4OS3 — CID 26821001

IUPAC2-benzylsulfanyl-5-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide
SMILESCc1ccc(Sc2cnc(SCc3ccccc3)nc2C(=O)Nc2nccs2)cc1
InChIInChI=1S/C22H18N4OS3/c1-15-7-9-17(10-8-15)30-18-13-24-22(29-14-16-5-3-2-4-6-16)25-19(18)20(27)26-21-23-11-12-28-21/h2-13H,14H2,1H3,(H,23,26,27)
InChIKeyLKODFCLGDQGPIZ-UHFFFAOYSA-N
MW450.61 g/mol
LogP5.94
Rot. Bonds7

About 2-benzylsulfanyl-5-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide

2-benzylsulfanyl-5-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide (PubChem CID 26821001) has the molecular formula C22H18N4OS3 and a molecular weight of 450.61 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide
PubChem CID26821001
Molecular FormulaC22H18N4OS3
Molecular Weight450.61 g/mol
Exact Mass450.06
IUPAC Name2-benzylsulfanyl-5-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide
SMILESCc1ccc(Sc2cnc(SCc3ccccc3)nc2C(=O)Nc2nccs2)cc1
InChIInChI=1S/C22H18N4OS3/c1-15-7-9-17(10-8-15)30-18-13-24-22(29-14-16-5-3-2-4-6-16)25-19(18)20(27)26-21-23-11-12-28-21/h2-13H,14H2,1H3,(H,23,26,27)
InChIKeyLKODFCLGDQGPIZ-UHFFFAOYSA-N
XLogP5.94
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-benzylsulfanyl-5-phenylsulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide
CID 26820996
N-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 35578480
N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 35671833
N-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 26835258
N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 39866563
N-(3-hydroxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide
CID 39835285
5-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 39866151
2-[(2-chlorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide
CID 35671731
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 45155370
(2R)-2-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)propanamide
CID 2232967
N-(2-phenylsulfanylphenyl)-N'-(1,3-thiazol-2-yl)oxamide
CID 108515122
5-(2-phenylethyl)-N-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 11544198

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide?
The IUPAC name of 2-benzylsulfanyl-5-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide (CID 26821001) is 2-benzylsulfanyl-5-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-5-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-5-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide is Cc1ccc(Sc2cnc(SCc3ccccc3)nc2C(=O)Nc2nccs2)cc1.
What is the InChIKey of 2-benzylsulfanyl-5-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide?
The InChIKey is LKODFCLGDQGPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4OS3/c1-15-7-9-17(10-8-15)30-18-13-24-22(29-14-16-5-3-2-4-6-16)25-19(18)20(27)26-21-23-11-12-28-21/h2-13H,14H2,1H3,(H,23,26,27).
What are the key properties of 2-benzylsulfanyl-5-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide?
2-benzylsulfanyl-5-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide has a molecular weight of 450.61 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 26821001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).