4-[2-(3-tert-butylanilino)-1-hydroxyethyl]-1,3-dihydroimidazole-2-thione

C15H21N3OS — CID 175538774

IUPAC4-[2-(3-tert-butylanilino)-1-hydroxyethyl]-1,3-dihydroimidazole-2-thione
SMILESCC(C)(C)c1cccc(NCC(O)c2c[nH]c(=S)[nH]2)c1
InChIInChI=1S/C15H21N3OS/c1-15(2,3)10-5-4-6-11(7-10)16-9-13(19)12-8-17-14(20)18-12/h4-8,13,16,19H,9H2,1-3H3,(H2,17,18,20)
InChIKeyNITGTOJCAOSAGU-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.52
Rot. Bonds4

About 4-[2-(3-tert-butylanilino)-1-hydroxyethyl]-1,3-dihydroimidazole-2-thione

4-[2-(3-tert-butylanilino)-1-hydroxyethyl]-1,3-dihydroimidazole-2-thione (PubChem CID 175538774) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 4-[2-(3-tert-butylanilino)-1-hydroxyethyl]-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-[2-(3-tert-butylanilino)-1-hydroxyethyl]-1,3-dihydroimidazole-2-thione
PubChem CID175538774
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name4-[2-(3-tert-butylanilino)-1-hydroxyethyl]-1,3-dihydroimidazole-2-thione
SMILESCC(C)(C)c1cccc(NCC(O)c2c[nH]c(=S)[nH]2)c1
InChIInChI=1S/C15H21N3OS/c1-15(2,3)10-5-4-6-11(7-10)16-9-13(19)12-8-17-14(20)18-12/h4-8,13,16,19H,9H2,1-3H3,(H2,17,18,20)
InChIKeyNITGTOJCAOSAGU-UHFFFAOYSA-N
XLogP3.52
TPSA63.84 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-hydroxy-2-(4-phenylanilino)ethyl]-1,3-dihydroimidazole-2-thione
CID 175538762
1-pyridin-2-yl-2-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)anilino]ethanol
CID 167747087
5-[1-hydroxy-2-(3-phenoxyanilino)ethyl]-3H-1,3-oxazole-2-thione
CID 175538760
3-tert-butyl-N-(cyclopropylmethyl)aniline
CID 139034986
1-(3-bromophenyl)-2-[3-(trifluoromethyl)anilino]ethanol
CID 60897660
2-(3-tert-butylanilino)acetamide
CID 59090676
3-tert-butyl-N-prop-2-enylaniline
CID 171478062
N-[2-(3-tert-butylanilino)ethyl]acetamide
CID 59090695
3-tert-butyl-N-cyclopentylaniline
CID 176880114
O-methyl N-(3-tert-butylphenyl)carbamothioate
CID 4091377
3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propane-1,2-diol
CID 168593889
N-(3-methoxy-2-methylpropyl)-3-(trifluoromethyl)aniline
CID 116500690

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-tert-butylanilino)-1-hydroxyethyl]-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-[2-(3-tert-butylanilino)-1-hydroxyethyl]-1,3-dihydroimidazole-2-thione (CID 175538774) is 4-[2-(3-tert-butylanilino)-1-hydroxyethyl]-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-[2-(3-tert-butylanilino)-1-hydroxyethyl]-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-[2-(3-tert-butylanilino)-1-hydroxyethyl]-1,3-dihydroimidazole-2-thione is CC(C)(C)c1cccc(NCC(O)c2c[nH]c(=S)[nH]2)c1.
What is the InChIKey of 4-[2-(3-tert-butylanilino)-1-hydroxyethyl]-1,3-dihydroimidazole-2-thione?
The InChIKey is NITGTOJCAOSAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-15(2,3)10-5-4-6-11(7-10)16-9-13(19)12-8-17-14(20)18-12/h4-8,13,16,19H,9H2,1-3H3,(H2,17,18,20).
What are the key properties of 4-[2-(3-tert-butylanilino)-1-hydroxyethyl]-1,3-dihydroimidazole-2-thione?
4-[2-(3-tert-butylanilino)-1-hydroxyethyl]-1,3-dihydroimidazole-2-thione has a molecular weight of 291.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-tert-butylanilino)-1-hydroxyethyl]-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 175538774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).