1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea

C15H19N5OS — CID 23729197

IUPAC1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea
SMILESCNC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCS2
InChIInChI=1S/C15H19N5OS/c1-16-15(21)19(2)12-3-4-14-13(7-12)20(5-6-22-14)9-11-8-17-10-18-11/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,21)(H,17,18)
InChIKeyUZLWKXRWJLMYDP-UHFFFAOYSA-N
MW317.42 g/mol
LogP2.30
Rot. Bonds3

About 1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea

1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea (PubChem CID 23729197) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is 1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea
PubChem CID23729197
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea
SMILESCNC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCS2
InChIInChI=1S/C15H19N5OS/c1-16-15(21)19(2)12-3-4-14-13(7-12)20(5-6-22-14)9-11-8-17-10-18-11/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,21)(H,17,18)
InChIKeyUZLWKXRWJLMYDP-UHFFFAOYSA-N
XLogP2.30
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea?
The IUPAC name of 1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea (CID 23729197) is 1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea.
What is the SMILES notation for 1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea?
The canonical SMILES for 1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea is CNC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCS2.
What is the InChIKey of 1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea?
The InChIKey is UZLWKXRWJLMYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-16-15(21)19(2)12-3-4-14-13(7-12)20(5-6-22-14)9-11-8-17-10-18-11/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,21)(H,17,18).
What are the key properties of 1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea?
1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea has a molecular weight of 317.42 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea is sourced from PubChem (CID 23729197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).