4-tert-butyl-1,3-dihydrobenzimidazole-2-thione

C11H14N2S — CID 18967058

IUPAC4-tert-butyl-1,3-dihydrobenzimidazole-2-thione
SMILESCC(C)(C)c1cccc2[nH]c(=S)[nH]c12
InChIInChI=1S/C11H14N2S/c1-11(2,3)7-5-4-6-8-9(7)13-10(14)12-8/h4-6H,1-3H3,(H2,12,13,14)
InChIKeyCHRCQBFYGIKXHN-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.52
Rot. Bonds

About 4-tert-butyl-1,3-dihydrobenzimidazole-2-thione

4-tert-butyl-1,3-dihydrobenzimidazole-2-thione (PubChem CID 18967058) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 4-tert-butyl-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-1,3-dihydrobenzimidazole-2-thione
PubChem CID18967058
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name4-tert-butyl-1,3-dihydrobenzimidazole-2-thione
SMILESCC(C)(C)c1cccc2[nH]c(=S)[nH]c12
InChIInChI=1S/C11H14N2S/c1-11(2,3)7-5-4-6-8-9(7)13-10(14)12-8/h4-6H,1-3H3,(H2,12,13,14)
InChIKeyCHRCQBFYGIKXHN-UHFFFAOYSA-N
XLogP3.52
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Methyl-2-mercaptobenzimidazole
CID 3034478
1,3-Dihydro-2H-naphth(2,3-d)imidazole-2-thione
CID 935396
2H-Benzimidazole-2-thione, 1,3-dihydro-5-methyl-
CID 712373
6,6'-methylenebis(1H-benzimidazole-2-thiol)
CID 802901
1-benzyl-1H-benzimidazole-2-thiol
CID 764299
(10R)-10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2-thione
CID 44275616
1-(2-Tert-butylphenyl)-3-[2-(dimethylamino)ethyl]thiourea
CID 2462546
Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 4,5,6,7-tetrahydro-5-methyl-6-(2-methyl-2-propenyl)-, (5S)-
CID 3000350
9-Methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
CID 3001355
(9R,11R)-9,11-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
CID 10335042
5-(Dipropylamino)-5,6-dihydro-4H-imidazo(4,5,1-ij)quinolin-2(1H)-thione
CID 15744956
(+/-)-7-trans-Methyl-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)imidazo-[4,5,1-jk][1,4]-benzodiazepin-2(IH)-thione
CID 46886599

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 4-tert-butyl-1,3-dihydrobenzimidazole-2-thione (CID 18967058) is 4-tert-butyl-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 4-tert-butyl-1,3-dihydrobenzimidazole-2-thione is CC(C)(C)c1cccc2[nH]c(=S)[nH]c12.
What is the InChIKey of 4-tert-butyl-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is CHRCQBFYGIKXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S/c1-11(2,3)7-5-4-6-8-9(7)13-10(14)12-8/h4-6H,1-3H3,(H2,12,13,14).
What are the key properties of 4-tert-butyl-1,3-dihydrobenzimidazole-2-thione?
4-tert-butyl-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 206.31 g/mol, XLogP of 3.52, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 18967058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).