1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3-(thiolan-3-yl)urea

C16H23N5O2S — CID 72913286

IUPAC1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3-(thiolan-3-yl)urea
SMILESCN(C)c1cc2c(cc1NC(=O)NC1CCSC1)n(C)c(=O)n2C
InChIInChI=1S/C16H23N5O2S/c1-19(2)12-8-14-13(20(3)16(23)21(14)4)7-11(12)18-15(22)17-10-5-6-24-9-10/h7-8,10H,5-6,9H2,1-4H3,(H2,17,18,22)
InChIKeyRYJQBOBRWNCVCM-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.57
Rot. Bonds3

About 1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3-(thiolan-3-yl)urea

1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3-(thiolan-3-yl)urea (PubChem CID 72913286) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3-(thiolan-3-yl)urea.

Molecular Properties

Compound Name1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3-(thiolan-3-yl)urea
PubChem CID72913286
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3-(thiolan-3-yl)urea
SMILESCN(C)c1cc2c(cc1NC(=O)NC1CCSC1)n(C)c(=O)n2C
InChIInChI=1S/C16H23N5O2S/c1-19(2)12-8-14-13(20(3)16(23)21(14)4)7-11(12)18-15(22)17-10-5-6-24-9-10/h7-8,10H,5-6,9H2,1-4H3,(H2,17,18,22)
InChIKeyRYJQBOBRWNCVCM-UHFFFAOYSA-N
XLogP1.57
TPSA71.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3-(thiolan-3-yl)urea?
The IUPAC name of 1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3-(thiolan-3-yl)urea (CID 72913286) is 1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3-(thiolan-3-yl)urea.
What is the SMILES notation for 1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3-(thiolan-3-yl)urea?
The canonical SMILES for 1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3-(thiolan-3-yl)urea is CN(C)c1cc2c(cc1NC(=O)NC1CCSC1)n(C)c(=O)n2C.
What is the InChIKey of 1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3-(thiolan-3-yl)urea?
The InChIKey is RYJQBOBRWNCVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-19(2)12-8-14-13(20(3)16(23)21(14)4)7-11(12)18-15(22)17-10-5-6-24-9-10/h7-8,10H,5-6,9H2,1-4H3,(H2,17,18,22).
What are the key properties of 1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3-(thiolan-3-yl)urea?
1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3-(thiolan-3-yl)urea has a molecular weight of 349.46 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3-(thiolan-3-yl)urea is sourced from PubChem (CID 72913286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).