1-tert-butyl-4-(4-tert-butylphenyl)sulfanyloxysulfanylbenzene;N-(2-sulfanylethyl)pyrimidine-5-carboxamide

C27H35N3O2S3 — CID 88649377

IUPAC1-tert-butyl-4-(4-tert-butylphenyl)sulfanyloxysulfanylbenzene;N-(2-sulfanylethyl)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ccc(SOSc2ccc(C(C)(C)C)cc2)cc1.O=C(NCCS)c1cncnc1
InChIInChI=1S/C20H26OS2.C7H9N3OS/c1-19(2,3)15-7-11-17(12-8-15)22-21-23-18-13-9-16(10-14-18)20(4,5)6;11-7(10-1-2-12)6-3-8-5-9-4-6/h7-14H,1-6H3;3-5,12H,1-2H2,(H,10,11)
InChIKeyCLJOQZDMUCDHAI-UHFFFAOYSA-N
MW529.80 g/mol
LogP7.15
Rot. Bonds7

About 1-tert-butyl-4-(4-tert-butylphenyl)sulfanyloxysulfanylbenzene;N-(2-sulfanylethyl)pyrimidine-5-carboxamide

1-tert-butyl-4-(4-tert-butylphenyl)sulfanyloxysulfanylbenzene;N-(2-sulfanylethyl)pyrimidine-5-carboxamide (PubChem CID 88649377) has the molecular formula C27H35N3O2S3 and a molecular weight of 529.80 g/mol. Its IUPAC name is 1-tert-butyl-4-(4-tert-butylphenyl)sulfanyloxysulfanylbenzene;N-(2-sulfanylethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-4-(4-tert-butylphenyl)sulfanyloxysulfanylbenzene;N-(2-sulfanylethyl)pyrimidine-5-carboxamide
PubChem CID88649377
Molecular FormulaC27H35N3O2S3
Molecular Weight529.80 g/mol
Exact Mass529.19
IUPAC Name1-tert-butyl-4-(4-tert-butylphenyl)sulfanyloxysulfanylbenzene;N-(2-sulfanylethyl)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ccc(SOSc2ccc(C(C)(C)C)cc2)cc1.O=C(NCCS)c1cncnc1
InChIInChI=1S/C20H26OS2.C7H9N3OS/c1-19(2,3)15-7-11-17(12-8-15)22-21-23-18-13-9-16(10-14-18)20(4,5)6;11-7(10-1-2-12)6-3-8-5-9-4-6/h7-14H,1-6H3;3-5,12H,1-2H2,(H,10,11)
InChIKeyCLJOQZDMUCDHAI-UHFFFAOYSA-N
XLogP7.15
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.80
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-4-(4-tert-butylphenoxy)benzene;N-(2-hydroxyethyl)pyrimidine-5-carboxamide
CID 70417137
4-tert-butylphenol;N-(2-sulfanylethyl)pyridine-3-carboxamide
CID 88648286
N-(4,4-dimethylpentyl)pyrimidine-5-carboxamide
CID 130266298
4-tert-butyl-N-[2-[[4-(dimethylamino)benzoyl]amino]ethyl]benzamide
CID 108542009
5-N-(4-tert-butylphenyl)-3-N-propylpyridine-3,5-dicarboxamide
CID 109101242
5-(4-tert-butylanilino)-N-propylpyridine-3-carboxamide
CID 109222873
4-tert-butyl-N-[3-(dimethylamino)propyl]benzamide
CID 4156706
4-tert-butyl-N-[6-[(4-tert-butylbenzoyl)amino]hexyl]benzamide
CID 3415356
4-tert-butyl-N-pyrimidin-5-ylbenzamide
CID 76848988
4-tert-butyl-N-[2-(diethylamino)ethyl]benzamide
CID 19165344
N-[(E)-pent-3-enyl]pyrimidine-5-carboxamide
CID 104626323
N-(2-cyanoethyl)pyrimidine-5-carboxamide
CID 102921796

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(4-tert-butylphenyl)sulfanyloxysulfanylbenzene;N-(2-sulfanylethyl)pyrimidine-5-carboxamide?
The IUPAC name of 1-tert-butyl-4-(4-tert-butylphenyl)sulfanyloxysulfanylbenzene;N-(2-sulfanylethyl)pyrimidine-5-carboxamide (CID 88649377) is 1-tert-butyl-4-(4-tert-butylphenyl)sulfanyloxysulfanylbenzene;N-(2-sulfanylethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 1-tert-butyl-4-(4-tert-butylphenyl)sulfanyloxysulfanylbenzene;N-(2-sulfanylethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 1-tert-butyl-4-(4-tert-butylphenyl)sulfanyloxysulfanylbenzene;N-(2-sulfanylethyl)pyrimidine-5-carboxamide is CC(C)(C)c1ccc(SOSc2ccc(C(C)(C)C)cc2)cc1.O=C(NCCS)c1cncnc1.
What is the InChIKey of 1-tert-butyl-4-(4-tert-butylphenyl)sulfanyloxysulfanylbenzene;N-(2-sulfanylethyl)pyrimidine-5-carboxamide?
The InChIKey is CLJOQZDMUCDHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26OS2.C7H9N3OS/c1-19(2,3)15-7-11-17(12-8-15)22-21-23-18-13-9-16(10-14-18)20(4,5)6;11-7(10-1-2-12)6-3-8-5-9-4-6/h7-14H,1-6H3;3-5,12H,1-2H2,(H,10,11).
What are the key properties of 1-tert-butyl-4-(4-tert-butylphenyl)sulfanyloxysulfanylbenzene;N-(2-sulfanylethyl)pyrimidine-5-carboxamide?
1-tert-butyl-4-(4-tert-butylphenyl)sulfanyloxysulfanylbenzene;N-(2-sulfanylethyl)pyrimidine-5-carboxamide has a molecular weight of 529.80 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(4-tert-butylphenyl)sulfanyloxysulfanylbenzene;N-(2-sulfanylethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 88649377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).