N-(4-butylphenyl)-5,5-dimethylthian-3-amine

C17H27NS — CID 79955328

IUPACN-(4-butylphenyl)-5,5-dimethylthian-3-amine
SMILESCCCCc1ccc(NC2CSCC(C)(C)C2)cc1
InChIInChI=1S/C17H27NS/c1-4-5-6-14-7-9-15(10-8-14)18-16-11-17(2,3)13-19-12-16/h7-10,16,18H,4-6,11-13H2,1-3H3
InChIKeyXTSUEVYTMMZGBM-UHFFFAOYSA-N
MW277.48 g/mol
LogP4.97
Rot. Bonds5

About N-(4-butylphenyl)-5,5-dimethylthian-3-amine

N-(4-butylphenyl)-5,5-dimethylthian-3-amine (PubChem CID 79955328) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is N-(4-butylphenyl)-5,5-dimethylthian-3-amine.

Molecular Properties

Compound NameN-(4-butylphenyl)-5,5-dimethylthian-3-amine
PubChem CID79955328
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC NameN-(4-butylphenyl)-5,5-dimethylthian-3-amine
SMILESCCCCc1ccc(NC2CSCC(C)(C)C2)cc1
InChIInChI=1S/C17H27NS/c1-4-5-6-14-7-9-15(10-8-14)18-16-11-17(2,3)13-19-12-16/h7-10,16,18H,4-6,11-13H2,1-3H3
InChIKeyXTSUEVYTMMZGBM-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromophenyl)-5,5-dimethylthian-3-amine
CID 79955508
4-N-(4-butylphenyl)-1-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzene-1,4-diamine
CID 134179374
N-(4-butylphenyl)-5-methylthiolan-3-amine
CID 79942068
N-[4-[(5,5-dimethylthian-3-yl)amino]phenyl]-2-methylpropanamide
CID 79953478
N-(5,5-dimethylthian-3-yl)quinoxalin-6-amine
CID 79958714
N-(5,5-dimethylthian-3-yl)-1H-indazol-6-amine
CID 79959113
3-[4-[(5,5-dimethylthian-3-yl)amino]phenoxy]propanamide
CID 79953359
N-[3-[(5,5-dimethylthian-3-yl)amino]phenyl]propanamide
CID 79955057
N-(5,5-dimethylthian-3-yl)-2-methyl-3H-benzimidazol-5-amine
CID 79959114
5,5-dimethyl-N-[(4-methylphenyl)methyl]thian-3-amine
CID 79955600
4-butyl-N-(3-methylcyclohexyl)aniline
CID 43103232
N-[2-chloro-4-[(5,5-dimethylthian-3-yl)amino]phenyl]acetamide
CID 79955537

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-5,5-dimethylthian-3-amine?
The IUPAC name of N-(4-butylphenyl)-5,5-dimethylthian-3-amine (CID 79955328) is N-(4-butylphenyl)-5,5-dimethylthian-3-amine.
What is the SMILES notation for N-(4-butylphenyl)-5,5-dimethylthian-3-amine?
The canonical SMILES for N-(4-butylphenyl)-5,5-dimethylthian-3-amine is CCCCc1ccc(NC2CSCC(C)(C)C2)cc1.
What is the InChIKey of N-(4-butylphenyl)-5,5-dimethylthian-3-amine?
The InChIKey is XTSUEVYTMMZGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-4-5-6-14-7-9-15(10-8-14)18-16-11-17(2,3)13-19-12-16/h7-10,16,18H,4-6,11-13H2,1-3H3.
What are the key properties of N-(4-butylphenyl)-5,5-dimethylthian-3-amine?
N-(4-butylphenyl)-5,5-dimethylthian-3-amine has a molecular weight of 277.48 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-5,5-dimethylthian-3-amine is sourced from PubChem (CID 79955328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).