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

C21H16N4OS3 — CID 26820996

IUPAC2-benzylsulfanyl-5-phenylsulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide
SMILESO=C(Nc1nccs1)c1nc(SCc2ccccc2)ncc1Sc1ccccc1
InChIInChI=1S/C21H16N4OS3/c26-19(25-20-22-11-12-27-20)18-17(29-16-9-5-2-6-10-16)13-23-21(24-18)28-14-15-7-3-1-4-8-15/h1-13H,14H2,(H,22,25,26)
InChIKeyFZFIZYXHSBURKM-UHFFFAOYSA-N
MW436.59 g/mol
LogP5.63
Rot. Bonds7

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

2-benzylsulfanyl-5-phenylsulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide (PubChem CID 26820996) has the molecular formula C21H16N4OS3 and a molecular weight of 436.59 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-phenylsulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-5-phenylsulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide
PubChem CID26820996
Molecular FormulaC21H16N4OS3
Molecular Weight436.59 g/mol
Exact Mass436.05
IUPAC Name2-benzylsulfanyl-5-phenylsulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide
SMILESO=C(Nc1nccs1)c1nc(SCc2ccccc2)ncc1Sc1ccccc1
InChIInChI=1S/C21H16N4OS3/c26-19(25-20-22-11-12-27-20)18-17(29-16-9-5-2-6-10-16)13-23-21(24-18)28-14-15-7-3-1-4-8-15/h1-13H,14H2,(H,22,25,26)
InChIKeyFZFIZYXHSBURKM-UHFFFAOYSA-N
XLogP5.63
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-benzylsulfanyl-5-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide
CID 26821001
N-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 35578480
N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 39866563
N-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 26835258
N-(2-phenylsulfanylphenyl)-N'-(1,3-thiazol-2-yl)oxamide
CID 108515122
1-(2-phenylsulfanylphenyl)-3-(1,3-thiazol-2-yl)urea
CID 59732727
N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 35671833
5-(2-phenylethyl)-N-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 11544198
2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide
CID 26835317
3-benzylsulfanyl-N-(1,3-thiazol-2-yl)propanamide
CID 6498108
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 45155370
6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(phenylsulfanylmethyl)-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide
CID 10478428

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-phenylsulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide?
The IUPAC name of 2-benzylsulfanyl-5-phenylsulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide (CID 26820996) is 2-benzylsulfanyl-5-phenylsulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-5-phenylsulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-5-phenylsulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide is O=C(Nc1nccs1)c1nc(SCc2ccccc2)ncc1Sc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-5-phenylsulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide?
The InChIKey is FZFIZYXHSBURKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS3/c26-19(25-20-22-11-12-27-20)18-17(29-16-9-5-2-6-10-16)13-23-21(24-18)28-14-15-7-3-1-4-8-15/h1-13H,14H2,(H,22,25,26).
What are the key properties of 2-benzylsulfanyl-5-phenylsulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide?
2-benzylsulfanyl-5-phenylsulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide has a molecular weight of 436.59 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-phenylsulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 26820996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).