3-(dicyclopropylmethyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea

C17H25N3OS — CID 91642621

IUPAC3-(dicyclopropylmethyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea
SMILESCc1nc2c(s1)C(N(C)C(=O)NC(C1CC1)C1CC1)CCC2
InChIInChI=1S/C17H25N3OS/c1-10-18-13-4-3-5-14(16(13)22-10)20(2)17(21)19-15(11-6-7-11)12-8-9-12/h11-12,14-15H,3-9H2,1-2H3,(H,19,21)
InChIKeyXDVOJELBUDOEAA-UHFFFAOYSA-N
MW319.47 g/mol
LogP3.66
Rot. Bonds4

About 3-(dicyclopropylmethyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea

3-(dicyclopropylmethyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea (PubChem CID 91642621) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 3-(dicyclopropylmethyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea.

Molecular Properties

Compound Name3-(dicyclopropylmethyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea
PubChem CID91642621
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name3-(dicyclopropylmethyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea
SMILESCc1nc2c(s1)C(N(C)C(=O)NC(C1CC1)C1CC1)CCC2
InChIInChI=1S/C17H25N3OS/c1-10-18-13-4-3-5-14(16(13)22-10)20(2)17(21)19-15(11-6-7-11)12-8-9-12/h11-12,14-15H,3-9H2,1-2H3,(H,19,21)
InChIKeyXDVOJELBUDOEAA-UHFFFAOYSA-N
XLogP3.66
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(dicyclopropylmethyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea?
The IUPAC name of 3-(dicyclopropylmethyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea (CID 91642621) is 3-(dicyclopropylmethyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea.
What is the SMILES notation for 3-(dicyclopropylmethyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea?
The canonical SMILES for 3-(dicyclopropylmethyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea is Cc1nc2c(s1)C(N(C)C(=O)NC(C1CC1)C1CC1)CCC2.
What is the InChIKey of 3-(dicyclopropylmethyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea?
The InChIKey is XDVOJELBUDOEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-10-18-13-4-3-5-14(16(13)22-10)20(2)17(21)19-15(11-6-7-11)12-8-9-12/h11-12,14-15H,3-9H2,1-2H3,(H,19,21).
What are the key properties of 3-(dicyclopropylmethyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea?
3-(dicyclopropylmethyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea has a molecular weight of 319.47 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dicyclopropylmethyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea is sourced from PubChem (CID 91642621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).