1-(1,1-dioxothian-3-yl)-5-methylbenzimidazol-2-amine

C13H17N3O2S — CID 63923575

IUPAC1-(1,1-dioxothian-3-yl)-5-methylbenzimidazol-2-amine
SMILESCc1ccc2c(c1)nc(N)n2C1CCCS(=O)(=O)C1
InChIInChI=1S/C13H17N3O2S/c1-9-4-5-12-11(7-9)15-13(14)16(12)10-3-2-6-19(17,18)8-10/h4-5,7,10H,2-3,6,8H2,1H3,(H2,14,15)
InChIKeyYTPSPSRUTNTVKP-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.68
Rot. Bonds1

About 1-(1,1-dioxothian-3-yl)-5-methylbenzimidazol-2-amine

1-(1,1-dioxothian-3-yl)-5-methylbenzimidazol-2-amine (PubChem CID 63923575) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-(1,1-dioxothian-3-yl)-5-methylbenzimidazol-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothian-3-yl)-5-methylbenzimidazol-2-amine
PubChem CID63923575
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name1-(1,1-dioxothian-3-yl)-5-methylbenzimidazol-2-amine
SMILESCc1ccc2c(c1)nc(N)n2C1CCCS(=O)(=O)C1
InChIInChI=1S/C13H17N3O2S/c1-9-4-5-12-11(7-9)15-13(14)16(12)10-3-2-6-19(17,18)8-10/h4-5,7,10H,2-3,6,8H2,1H3,(H2,14,15)
InChIKeyYTPSPSRUTNTVKP-UHFFFAOYSA-N
XLogP1.68
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-3-yl)-5-methylbenzimidazol-2-amine?
The IUPAC name of 1-(1,1-dioxothian-3-yl)-5-methylbenzimidazol-2-amine (CID 63923575) is 1-(1,1-dioxothian-3-yl)-5-methylbenzimidazol-2-amine.
What is the SMILES notation for 1-(1,1-dioxothian-3-yl)-5-methylbenzimidazol-2-amine?
The canonical SMILES for 1-(1,1-dioxothian-3-yl)-5-methylbenzimidazol-2-amine is Cc1ccc2c(c1)nc(N)n2C1CCCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothian-3-yl)-5-methylbenzimidazol-2-amine?
The InChIKey is YTPSPSRUTNTVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-9-4-5-12-11(7-9)15-13(14)16(12)10-3-2-6-19(17,18)8-10/h4-5,7,10H,2-3,6,8H2,1H3,(H2,14,15).
What are the key properties of 1-(1,1-dioxothian-3-yl)-5-methylbenzimidazol-2-amine?
1-(1,1-dioxothian-3-yl)-5-methylbenzimidazol-2-amine has a molecular weight of 279.36 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-3-yl)-5-methylbenzimidazol-2-amine is sourced from PubChem (CID 63923575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).