2-(cyclopropylmethylsulfanyl)-1-propan-2-ylbenzimidazole;bis(2-ethylsulfanyl-1-propan-2-ylbenzimidazole);2-methyl-1-propan-2-ylbenzimidazole;2-methyl-4-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole

C63H79N11S4 — CID 158972970

IUPAC2-(cyclopropylmethylsulfanyl)-1-propan-2-ylbenzimidazole;bis(2-ethylsulfanyl-1-propan-2-ylbenzimidazole);2-methyl-1-propan-2-ylbenzimidazole;2-methyl-4-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole
SMILESCC(C)n1c(SCC2CC2)nc2ccccc21.CCSc1nc2ccccc2n1C(C)C.CCSc1nc2ccccc2n1C(C)C.Cc1nc(-c2nc3ccccc3n2C(C)C)cs1.Cc1nc2ccccc2n1C(C)C
InChIInChI=1S/C14H15N3S.C14H18N2S.2C12H16N2S.C11H14N2/c1-9(2)17-13-7-5-4-6-11(13)16-14(17)12-8-18-10(3)15-12;1-10(2)16-13-6-4-3-5-12(13)15-14(16)17-9-11-7-8-11;2*1-4-15-12-13-10-7-5-6-8-11(10)14(12)9(2)3;1-8(2)13-9(3)12-10-6-4-5-7-11(10)13/h4-9H,1-3H3;3-6,10-11H,7-9H2,1-2H3;2*5-9H,4H2,1-3H3;4-8H,1-3H3
InChIKeyJOAXBEOIEUEINH-UHFFFAOYSA-N
MW1118.67 g/mol
LogP18.55
Rot. Bonds13

About 2-(cyclopropylmethylsulfanyl)-1-propan-2-ylbenzimidazole;bis(2-ethylsulfanyl-1-propan-2-ylbenzimidazole);2-methyl-1-propan-2-ylbenzimidazole;2-methyl-4-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole

2-(cyclopropylmethylsulfanyl)-1-propan-2-ylbenzimidazole;bis(2-ethylsulfanyl-1-propan-2-ylbenzimidazole);2-methyl-1-propan-2-ylbenzimidazole;2-methyl-4-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole (PubChem CID 158972970) has the molecular formula C63H79N11S4 and a molecular weight of 1118.67 g/mol. Its IUPAC name is 2-(cyclopropylmethylsulfanyl)-1-propan-2-ylbenzimidazole;bis(2-ethylsulfanyl-1-propan-2-ylbenzimidazole);2-methyl-1-propan-2-ylbenzimidazole;2-methyl-4-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(cyclopropylmethylsulfanyl)-1-propan-2-ylbenzimidazole;bis(2-ethylsulfanyl-1-propan-2-ylbenzimidazole);2-methyl-1-propan-2-ylbenzimidazole;2-methyl-4-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole
PubChem CID158972970
Molecular FormulaC63H79N11S4
Molecular Weight1118.67 g/mol
Exact Mass1117.54
IUPAC Name2-(cyclopropylmethylsulfanyl)-1-propan-2-ylbenzimidazole;bis(2-ethylsulfanyl-1-propan-2-ylbenzimidazole);2-methyl-1-propan-2-ylbenzimidazole;2-methyl-4-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole
SMILESCC(C)n1c(SCC2CC2)nc2ccccc21.CCSc1nc2ccccc2n1C(C)C.CCSc1nc2ccccc2n1C(C)C.Cc1nc(-c2nc3ccccc3n2C(C)C)cs1.Cc1nc2ccccc2n1C(C)C
InChIInChI=1S/C14H15N3S.C14H18N2S.2C12H16N2S.C11H14N2/c1-9(2)17-13-7-5-4-6-11(13)16-14(17)12-8-18-10(3)15-12;1-10(2)16-13-6-4-3-5-12(13)15-14(16)17-9-11-7-8-11;2*1-4-15-12-13-10-7-5-6-8-11(10)14(12)9(2)3;1-8(2)13-9(3)12-10-6-4-5-7-11(10)13/h4-9H,1-3H3;3-6,10-11H,7-9H2,1-2H3;2*5-9H,4H2,1-3H3;4-8H,1-3H3
InChIKeyJOAXBEOIEUEINH-UHFFFAOYSA-N
XLogP18.55
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.67
LogP ≤ 518.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 2-(cyclopropylmethylsulfanyl)-1-propan-2-ylbenzimidazole;bis(2-ethylsulfanyl-1-propan-2-ylbenzimidazole);2-methyl-1-propan-2-ylbenzimidazole;2-methyl-4-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylsulfanyl)-1-propan-2-ylbenzimidazole;bis(2-ethylsulfanyl-1-propan-2-ylbenzimidazole);2-methyl-1-propan-2-ylbenzimidazole;2-methyl-4-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole?
The IUPAC name of 2-(cyclopropylmethylsulfanyl)-1-propan-2-ylbenzimidazole;bis(2-ethylsulfanyl-1-propan-2-ylbenzimidazole);2-methyl-1-propan-2-ylbenzimidazole;2-methyl-4-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole (CID 158972970) is 2-(cyclopropylmethylsulfanyl)-1-propan-2-ylbenzimidazole;bis(2-ethylsulfanyl-1-propan-2-ylbenzimidazole);2-methyl-1-propan-2-ylbenzimidazole;2-methyl-4-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole.
What is the SMILES notation for 2-(cyclopropylmethylsulfanyl)-1-propan-2-ylbenzimidazole;bis(2-ethylsulfanyl-1-propan-2-ylbenzimidazole);2-methyl-1-propan-2-ylbenzimidazole;2-methyl-4-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole?
The canonical SMILES for 2-(cyclopropylmethylsulfanyl)-1-propan-2-ylbenzimidazole;bis(2-ethylsulfanyl-1-propan-2-ylbenzimidazole);2-methyl-1-propan-2-ylbenzimidazole;2-methyl-4-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole is CC(C)n1c(SCC2CC2)nc2ccccc21.CCSc1nc2ccccc2n1C(C)C.CCSc1nc2ccccc2n1C(C)C.Cc1nc(-c2nc3ccccc3n2C(C)C)cs1.Cc1nc2ccccc2n1C(C)C.
What is the InChIKey of 2-(cyclopropylmethylsulfanyl)-1-propan-2-ylbenzimidazole;bis(2-ethylsulfanyl-1-propan-2-ylbenzimidazole);2-methyl-1-propan-2-ylbenzimidazole;2-methyl-4-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole?
The InChIKey is JOAXBEOIEUEINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S.C14H18N2S.2C12H16N2S.C11H14N2/c1-9(2)17-13-7-5-4-6-11(13)16-14(17)12-8-18-10(3)15-12;1-10(2)16-13-6-4-3-5-12(13)15-14(16)17-9-11-7-8-11;2*1-4-15-12-13-10-7-5-6-8-11(10)14(12)9(2)3;1-8(2)13-9(3)12-10-6-4-5-7-11(10)13/h4-9H,1-3H3;3-6,10-11H,7-9H2,1-2H3;2*5-9H,4H2,1-3H3;4-8H,1-3H3.
What are the key properties of 2-(cyclopropylmethylsulfanyl)-1-propan-2-ylbenzimidazole;bis(2-ethylsulfanyl-1-propan-2-ylbenzimidazole);2-methyl-1-propan-2-ylbenzimidazole;2-methyl-4-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole?
2-(cyclopropylmethylsulfanyl)-1-propan-2-ylbenzimidazole;bis(2-ethylsulfanyl-1-propan-2-ylbenzimidazole);2-methyl-1-propan-2-ylbenzimidazole;2-methyl-4-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole has a molecular weight of 1118.67 g/mol, XLogP of 18.55, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylsulfanyl)-1-propan-2-ylbenzimidazole;bis(2-ethylsulfanyl-1-propan-2-ylbenzimidazole);2-methyl-1-propan-2-ylbenzimidazole;2-methyl-4-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole is sourced from PubChem (CID 158972970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).