N-tert-butyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzamide

C17H21N3OS — CID 4644875

IUPACN-tert-butyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzamide
SMILESCc1cc(C)nc(Sc2cccc(C(=O)NC(C)(C)C)c2)n1
InChIInChI=1S/C17H21N3OS/c1-11-9-12(2)19-16(18-11)22-14-8-6-7-13(10-14)15(21)20-17(3,4)5/h6-10H,1-5H3,(H,20,21)
InChIKeyLAFWIGZDNORTLR-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.77
Rot. Bonds3

About N-tert-butyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzamide

N-tert-butyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzamide (PubChem CID 4644875) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is N-tert-butyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzamide.

Molecular Properties

Compound NameN-tert-butyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzamide
PubChem CID4644875
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC NameN-tert-butyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzamide
SMILESCc1cc(C)nc(Sc2cccc(C(=O)NC(C)(C)C)c2)n1
InChIInChI=1S/C17H21N3OS/c1-11-9-12(2)19-16(18-11)22-14-8-6-7-13(10-14)15(21)20-17(3,4)5/h6-10H,1-5H3,(H,20,21)
InChIKeyLAFWIGZDNORTLR-UHFFFAOYSA-N
XLogP3.77
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4,6-dimethylpyrimidin-2-yl)sulfanylaniline
CID 2735403
N-tert-butyl-3-carbamothioylbenzamide
CID 24700887
N-tert-butyl-2,4-dimethylquinoline-6-carboxamide;ethane
CID 145015375
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(methoxymethyl)benzamide
CID 30900594
2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 62303956
1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
CID 28639773
3-N-tert-butyl-1-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,3-dicarboxamide
CID 109056093
3-N-tert-butyl-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109055991
3-amino-N-tert-butyl-4-methylbenzamide
CID 12607979
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-fluorobenzamide
CID 24591939
N-tert-butyl-3-(tribromomethylsulfonyl)benzamide
CID 164778887
3-N-tert-butyl-1-N-(3,4-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109055998

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzamide?
The IUPAC name of N-tert-butyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzamide (CID 4644875) is N-tert-butyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzamide.
What is the SMILES notation for N-tert-butyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzamide?
The canonical SMILES for N-tert-butyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzamide is Cc1cc(C)nc(Sc2cccc(C(=O)NC(C)(C)C)c2)n1.
What is the InChIKey of N-tert-butyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzamide?
The InChIKey is LAFWIGZDNORTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-11-9-12(2)19-16(18-11)22-14-8-6-7-13(10-14)15(21)20-17(3,4)5/h6-10H,1-5H3,(H,20,21).
What are the key properties of N-tert-butyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzamide?
N-tert-butyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzamide has a molecular weight of 315.44 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzamide is sourced from PubChem (CID 4644875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).