4-tert-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazole-2-thione

C12H17N3S2 — CID 81335659

IUPAC4-tert-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazole-2-thione
SMILESCc1nc(Cn2c(C(C)(C)C)c[nH]c2=S)cs1
InChIInChI=1S/C12H17N3S2/c1-8-14-9(7-17-8)6-15-10(12(2,3)4)5-13-11(15)16/h5,7H,6H2,1-4H3,(H,13,16)
InChIKeyHYKDHNVHKHGEGH-UHFFFAOYSA-N
MW267.42 g/mol
LogP3.66
Rot. Bonds2

About 4-tert-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazole-2-thione

4-tert-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazole-2-thione (PubChem CID 81335659) has the molecular formula C12H17N3S2 and a molecular weight of 267.42 g/mol. Its IUPAC name is 4-tert-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazole-2-thione
PubChem CID81335659
Molecular FormulaC12H17N3S2
Molecular Weight267.42 g/mol
Exact Mass267.09
IUPAC Name4-tert-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazole-2-thione
SMILESCc1nc(Cn2c(C(C)(C)C)c[nH]c2=S)cs1
InChIInChI=1S/C12H17N3S2/c1-8-14-9(7-17-8)6-15-10(12(2,3)4)5-13-11(15)16/h5,7H,6H2,1-4H3,(H,13,16)
InChIKeyHYKDHNVHKHGEGH-UHFFFAOYSA-N
XLogP3.66
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazole-2-thione
CID 114139507
4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 115551790
3-tert-butyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-one
CID 146082888
ethane;2-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-thiazole
CID 143966374
1-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300517
3-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazolidine-2,4-dione
CID 103601183
4-tert-butyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-imidazole-2-thione
CID 81334856
2-methyl-4-(piperazin-1-ylmethyl)-1,3-thiazole;dihydrochloride
CID 46735539
4-ethyl-2-methyl-1,3-thiazole;hydrochloride
CID 141419064
2-amino-2-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 61265442
N-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-4-yl]propan-2-amine
CID 114708165
1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-ol
CID 60643680

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazole-2-thione (CID 81335659) is 4-tert-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazole-2-thione is Cc1nc(Cn2c(C(C)(C)C)c[nH]c2=S)cs1.
What is the InChIKey of 4-tert-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazole-2-thione?
The InChIKey is HYKDHNVHKHGEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S2/c1-8-14-9(7-17-8)6-15-10(12(2,3)4)5-13-11(15)16/h5,7H,6H2,1-4H3,(H,13,16).
What are the key properties of 4-tert-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazole-2-thione?
4-tert-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazole-2-thione has a molecular weight of 267.42 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 81335659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).