N-[1-(1-methylbenzimidazol-2-yl)ethyl]-1,1-dioxothian-4-amine

C15H21N3O2S — CID 43614991

IUPACN-[1-(1-methylbenzimidazol-2-yl)ethyl]-1,1-dioxothian-4-amine
SMILESCC(NC1CCS(=O)(=O)CC1)c1nc2ccccc2n1C
InChIInChI=1S/C15H21N3O2S/c1-11(16-12-7-9-21(19,20)10-8-12)15-17-13-5-3-4-6-14(13)18(15)2/h3-6,11-12,16H,7-10H2,1-2H3
InChIKeyYZIILHZGSPBSNQ-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.80
Rot. Bonds3

About N-[1-(1-methylbenzimidazol-2-yl)ethyl]-1,1-dioxothian-4-amine

N-[1-(1-methylbenzimidazol-2-yl)ethyl]-1,1-dioxothian-4-amine (PubChem CID 43614991) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-[1-(1-methylbenzimidazol-2-yl)ethyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[1-(1-methylbenzimidazol-2-yl)ethyl]-1,1-dioxothian-4-amine
PubChem CID43614991
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-[1-(1-methylbenzimidazol-2-yl)ethyl]-1,1-dioxothian-4-amine
SMILESCC(NC1CCS(=O)(=O)CC1)c1nc2ccccc2n1C
InChIInChI=1S/C15H21N3O2S/c1-11(16-12-7-9-21(19,20)10-8-12)15-17-13-5-3-4-6-14(13)18(15)2/h3-6,11-12,16H,7-10H2,1-2H3
InChIKeyYZIILHZGSPBSNQ-UHFFFAOYSA-N
XLogP1.80
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1-methylbenzimidazol-2-yl)ethyl]-3-methylsulfanylcyclopentan-1-amine
CID 103911011
2,3-dimethyl-N-[1-(1-methylbenzimidazol-2-yl)ethyl]cyclohexan-1-amine
CID 43196258
2,2-dimethyl-N-[1-(1-methylbenzimidazol-2-yl)ethyl]oxan-4-amine
CID 83035394
(1R)-1-cyclopentyl-N-[1-(1-methylbenzimidazol-2-yl)ethyl]ethanamine
CID 81396604
N-[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]cyclopropanesulfonamide
CID 125436765
N-[1-(1-methylbenzimidazol-2-yl)ethyl]propan-2-amine
CID 43190090
1-methyl-N-[(1-methylbenzimidazol-2-yl)-phenylmethyl]piperidin-4-amine
CID 75383078
N-[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]formamide
CID 7574617
(2S)-N-[1-(1-methylbenzimidazol-2-yl)ethyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119890016
N-[1-(1-methylbenzimidazol-2-yl)ethyl]aniline
CID 43190024
N-methoxy-1-(1-methylbenzimidazol-2-yl)ethanamine
CID 82706490
N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 751102

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylbenzimidazol-2-yl)ethyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[1-(1-methylbenzimidazol-2-yl)ethyl]-1,1-dioxothian-4-amine (CID 43614991) is N-[1-(1-methylbenzimidazol-2-yl)ethyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[1-(1-methylbenzimidazol-2-yl)ethyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[1-(1-methylbenzimidazol-2-yl)ethyl]-1,1-dioxothian-4-amine is CC(NC1CCS(=O)(=O)CC1)c1nc2ccccc2n1C.
What is the InChIKey of N-[1-(1-methylbenzimidazol-2-yl)ethyl]-1,1-dioxothian-4-amine?
The InChIKey is YZIILHZGSPBSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-11(16-12-7-9-21(19,20)10-8-12)15-17-13-5-3-4-6-14(13)18(15)2/h3-6,11-12,16H,7-10H2,1-2H3.
What are the key properties of N-[1-(1-methylbenzimidazol-2-yl)ethyl]-1,1-dioxothian-4-amine?
N-[1-(1-methylbenzimidazol-2-yl)ethyl]-1,1-dioxothian-4-amine has a molecular weight of 307.42 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylbenzimidazol-2-yl)ethyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 43614991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).