N-[4-(1H-imidazol-5-yl)phenyl]-5,5-dimethylthian-3-amine

C16H21N3S — CID 79957974

IUPACN-[4-(1H-imidazol-5-yl)phenyl]-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(Nc2ccc(-c3cnc[nH]3)cc2)C1
InChIInChI=1S/C16H21N3S/c1-16(2)7-14(9-20-10-16)19-13-5-3-12(4-6-13)15-8-17-11-18-15/h3-6,8,11,14,19H,7,9-10H2,1-2H3,(H,17,18)
InChIKeySSIYXXDFENDCBK-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.02
Rot. Bonds3

About N-[4-(1H-imidazol-5-yl)phenyl]-5,5-dimethylthian-3-amine

N-[4-(1H-imidazol-5-yl)phenyl]-5,5-dimethylthian-3-amine (PubChem CID 79957974) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[4-(1H-imidazol-5-yl)phenyl]-5,5-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[4-(1H-imidazol-5-yl)phenyl]-5,5-dimethylthian-3-amine
PubChem CID79957974
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC NameN-[4-(1H-imidazol-5-yl)phenyl]-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(Nc2ccc(-c3cnc[nH]3)cc2)C1
InChIInChI=1S/C16H21N3S/c1-16(2)7-14(9-20-10-16)19-13-5-3-12(4-6-13)15-8-17-11-18-15/h3-6,8,11,14,19H,7,9-10H2,1-2H3,(H,17,18)
InChIKeySSIYXXDFENDCBK-UHFFFAOYSA-N
XLogP4.02
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopropyl-4-(1H-imidazol-5-yl)aniline
CID 103439039
N-[4-(1H-imidazol-5-yl)phenyl]-4,4-dimethylcycloheptan-1-amine
CID 65084298
5,5-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]thian-3-amine
CID 79953339
N-(4-bromophenyl)-5,5-dimethylthian-3-amine
CID 79955508
N-cyclopentyl-4-(1H-imidazol-5-yl)aniline
CID 43722405
N-(5,5-dimethylthian-3-yl)-1H-indazol-6-amine
CID 79959113
N-[4-(1H-imidazol-5-yl)phenyl]cyclooctanamine
CID 43722407
N-[4-(1H-imidazol-5-yl)phenyl]-2,3-dihydro-1H-inden-2-amine
CID 43722508
N-(3-ethylcyclopentyl)-4-(1H-imidazol-5-yl)aniline
CID 64501713
N-(5,5-dimethylthian-3-yl)quinoxalin-6-amine
CID 79958714
5-[(5,5-dimethylthian-3-yl)amino]isoindole-1,3-dione
CID 79956395
N-(4-butylphenyl)-5,5-dimethylthian-3-amine
CID 79955328

Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-imidazol-5-yl)phenyl]-5,5-dimethylthian-3-amine?
The IUPAC name of N-[4-(1H-imidazol-5-yl)phenyl]-5,5-dimethylthian-3-amine (CID 79957974) is N-[4-(1H-imidazol-5-yl)phenyl]-5,5-dimethylthian-3-amine.
What is the SMILES notation for N-[4-(1H-imidazol-5-yl)phenyl]-5,5-dimethylthian-3-amine?
The canonical SMILES for N-[4-(1H-imidazol-5-yl)phenyl]-5,5-dimethylthian-3-amine is CC1(C)CSCC(Nc2ccc(-c3cnc[nH]3)cc2)C1.
What is the InChIKey of N-[4-(1H-imidazol-5-yl)phenyl]-5,5-dimethylthian-3-amine?
The InChIKey is SSIYXXDFENDCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-16(2)7-14(9-20-10-16)19-13-5-3-12(4-6-13)15-8-17-11-18-15/h3-6,8,11,14,19H,7,9-10H2,1-2H3,(H,17,18).
What are the key properties of N-[4-(1H-imidazol-5-yl)phenyl]-5,5-dimethylthian-3-amine?
N-[4-(1H-imidazol-5-yl)phenyl]-5,5-dimethylthian-3-amine has a molecular weight of 287.43 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-imidazol-5-yl)phenyl]-5,5-dimethylthian-3-amine is sourced from PubChem (CID 79957974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).