1-(1,1-dioxothiolan-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine

C14H19N3O2S — CID 81038373

IUPAC1-(1,1-dioxothiolan-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine
SMILESCn1c(CNCC2CCCS2(=O)=O)nc2ccccc21
InChIInChI=1S/C14H19N3O2S/c1-17-13-7-3-2-6-12(13)16-14(17)10-15-9-11-5-4-8-20(11,18)19/h2-3,6-7,11,15H,4-5,8-10H2,1H3
InChIKeyHSJCKVRVOOMMOY-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.24
Rot. Bonds4

About 1-(1,1-dioxothiolan-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine

1-(1,1-dioxothiolan-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine (PubChem CID 81038373) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine
PubChem CID81038373
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name1-(1,1-dioxothiolan-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine
SMILESCn1c(CNCC2CCCS2(=O)=O)nc2ccccc21
InChIInChI=1S/C14H19N3O2S/c1-17-13-7-3-2-6-12(13)16-14(17)10-15-9-11-5-4-8-20(11,18)19/h2-3,6-7,11,15H,4-5,8-10H2,1H3
InChIKeyHSJCKVRVOOMMOY-UHFFFAOYSA-N
XLogP1.24
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothiolan-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]methanamine
CID 81043351
1-(1,1-dioxothiolan-2-yl)-N-(quinolin-2-ylmethyl)methanamine
CID 81039352
N-[(1-methylbenzimidazol-2-yl)methyl]-1-(thian-2-yl)methanamine
CID 80601341
1-(1-ethylpiperidin-4-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine
CID 63378932
N-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2S)-4-methylmorpholin-2-yl]methanamine
CID 95159798
3-cyclopropyl-N-[(1-methylbenzimidazol-2-yl)methyl]propan-1-amine
CID 115639506
N-[(1-methylbenzimidazol-2-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115614962
N-[(1-cyclopropylcyclopropyl)methyl]-1-(1-methylbenzimidazol-2-yl)methanamine
CID 103838563
trans-(1R,2R)-2-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexan-1-ol
CID 98562090
2-[[2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide
CID 81040364
N-[(1-methylbenzimidazol-2-yl)methyl]oxan-4-amine
CID 63001270
N-[(1-methylbenzimidazol-2-yl)methyl]-4-propylcyclohexan-1-amine
CID 60665222

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine?
The IUPAC name of 1-(1,1-dioxothiolan-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine (CID 81038373) is 1-(1,1-dioxothiolan-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine is Cn1c(CNCC2CCCS2(=O)=O)nc2ccccc21.
What is the InChIKey of 1-(1,1-dioxothiolan-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine?
The InChIKey is HSJCKVRVOOMMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-17-13-7-3-2-6-12(13)16-14(17)10-15-9-11-5-4-8-20(11,18)19/h2-3,6-7,11,15H,4-5,8-10H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine?
1-(1,1-dioxothiolan-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine has a molecular weight of 293.39 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine is sourced from PubChem (CID 81038373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).