2,2-dimethyl-4-(2-methylbenzimidazol-1-yl)butanethioamide

C14H19N3S — CID 65248934

IUPAC2,2-dimethyl-4-(2-methylbenzimidazol-1-yl)butanethioamide
SMILESCc1nc2ccccc2n1CCC(C)(C)C(N)=S
InChIInChI=1S/C14H19N3S/c1-10-16-11-6-4-5-7-12(11)17(10)9-8-14(2,3)13(15)18/h4-7H,8-9H2,1-3H3,(H2,15,18)
InChIKeySQOROYXRBDPQFL-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.05
Rot. Bonds4

About 2,2-dimethyl-4-(2-methylbenzimidazol-1-yl)butanethioamide

2,2-dimethyl-4-(2-methylbenzimidazol-1-yl)butanethioamide (PubChem CID 65248934) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-methylbenzimidazol-1-yl)butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-methylbenzimidazol-1-yl)butanethioamide
PubChem CID65248934
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name2,2-dimethyl-4-(2-methylbenzimidazol-1-yl)butanethioamide
SMILESCc1nc2ccccc2n1CCC(C)(C)C(N)=S
InChIInChI=1S/C14H19N3S/c1-10-16-11-6-4-5-7-12(11)17(10)9-8-14(2,3)13(15)18/h4-7H,8-9H2,1-3H3,(H2,15,18)
InChIKeySQOROYXRBDPQFL-UHFFFAOYSA-N
XLogP3.05
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-4-(2-oxoquinoxalin-1-yl)butanethioamide
CID 65248642
4-(2-methylbenzimidazol-1-yl)butanethioamide
CID 24696929
2,2-dimethyl-5-(3-methyl-2-oxoquinoxalin-1-yl)pentanethioamide
CID 65260313
2,2-dimethyl-6-(2-methylbenzimidazol-1-yl)hexanimidamide
CID 106712254
2-(2-methylbenzimidazol-1-yl)ethanol
CID 761926
2-methyl-1-(2-methylbenzimidazol-1-yl)propan-2-amine
CID 82144523
2-(2-methylbenzimidazol-1-yl)ethane-1,1-diol
CID 134100901
1-(2,2-dimethylpropyl)-2-methylbenzimidazole
CID 21060284
(2S)-4-(2-methylbenzimidazol-1-yl)butan-2-ol
CID 139248448
N'-hydroxy-5-(2-methylbenzimidazol-1-yl)pentanimidamide
CID 54965968
2-methyl-1-[methyl-[2-(2-methylbenzimidazol-1-yl)ethyl]amino]propan-2-ol
CID 111750436
2,2-dimethyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanethioamide
CID 65248701

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-methylbenzimidazol-1-yl)butanethioamide?
The IUPAC name of 2,2-dimethyl-4-(2-methylbenzimidazol-1-yl)butanethioamide (CID 65248934) is 2,2-dimethyl-4-(2-methylbenzimidazol-1-yl)butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-(2-methylbenzimidazol-1-yl)butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-(2-methylbenzimidazol-1-yl)butanethioamide is Cc1nc2ccccc2n1CCC(C)(C)C(N)=S.
What is the InChIKey of 2,2-dimethyl-4-(2-methylbenzimidazol-1-yl)butanethioamide?
The InChIKey is SQOROYXRBDPQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-10-16-11-6-4-5-7-12(11)17(10)9-8-14(2,3)13(15)18/h4-7H,8-9H2,1-3H3,(H2,15,18).
What are the key properties of 2,2-dimethyl-4-(2-methylbenzimidazol-1-yl)butanethioamide?
2,2-dimethyl-4-(2-methylbenzimidazol-1-yl)butanethioamide has a molecular weight of 261.39 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-methylbenzimidazol-1-yl)butanethioamide is sourced from PubChem (CID 65248934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).