4-tert-butyl-3-(3-chloro-4-methoxyphenyl)-1H-imidazole-2-thione

C14H17ClN2OS — CID 81339504

IUPAC4-tert-butyl-3-(3-chloro-4-methoxyphenyl)-1H-imidazole-2-thione
SMILESCOc1ccc(-n2c(C(C)(C)C)c[nH]c2=S)cc1Cl
InChIInChI=1S/C14H17ClN2OS/c1-14(2,3)12-8-16-13(19)17(12)9-5-6-11(18-4)10(15)7-9/h5-8H,1-4H3,(H,16,19)
InChIKeyGRTDRGSDNMTIKQ-UHFFFAOYSA-N
MW296.82 g/mol
LogP4.49
Rot. Bonds2

About 4-tert-butyl-3-(3-chloro-4-methoxyphenyl)-1H-imidazole-2-thione

4-tert-butyl-3-(3-chloro-4-methoxyphenyl)-1H-imidazole-2-thione (PubChem CID 81339504) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is 4-tert-butyl-3-(3-chloro-4-methoxyphenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(3-chloro-4-methoxyphenyl)-1H-imidazole-2-thione
PubChem CID81339504
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC Name4-tert-butyl-3-(3-chloro-4-methoxyphenyl)-1H-imidazole-2-thione
SMILESCOc1ccc(-n2c(C(C)(C)C)c[nH]c2=S)cc1Cl
InChIInChI=1S/C14H17ClN2OS/c1-14(2,3)12-8-16-13(19)17(12)9-5-6-11(18-4)10(15)7-9/h5-8H,1-4H3,(H,16,19)
InChIKeyGRTDRGSDNMTIKQ-UHFFFAOYSA-N
XLogP4.49
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(3-chloro-4-methoxyphenyl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(3-chloro-4-methoxyphenyl)-1H-imidazole-2-thione (CID 81339504) is 4-tert-butyl-3-(3-chloro-4-methoxyphenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(3-chloro-4-methoxyphenyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(3-chloro-4-methoxyphenyl)-1H-imidazole-2-thione is COc1ccc(-n2c(C(C)(C)C)c[nH]c2=S)cc1Cl.
What is the InChIKey of 4-tert-butyl-3-(3-chloro-4-methoxyphenyl)-1H-imidazole-2-thione?
The InChIKey is GRTDRGSDNMTIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c1-14(2,3)12-8-16-13(19)17(12)9-5-6-11(18-4)10(15)7-9/h5-8H,1-4H3,(H,16,19).
What are the key properties of 4-tert-butyl-3-(3-chloro-4-methoxyphenyl)-1H-imidazole-2-thione?
4-tert-butyl-3-(3-chloro-4-methoxyphenyl)-1H-imidazole-2-thione has a molecular weight of 296.82 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(3-chloro-4-methoxyphenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81339504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).