3-[3-(cyclopropylmethoxy)propyl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea

C17H27N3O2S — CID 71931677

IUPAC3-[3-(cyclopropylmethoxy)propyl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea
SMILESCc1nc2c(s1)C(N(C)C(=O)NCCCOCC1CC1)CCC2
InChIInChI=1S/C17H27N3O2S/c1-12-19-14-5-3-6-15(16(14)23-12)20(2)17(21)18-9-4-10-22-11-13-7-8-13/h13,15H,3-11H2,1-2H3,(H,18,21)
InChIKeyGGBWTVFWRIVNJD-UHFFFAOYSA-N
MW337.49 g/mol
LogP3.29
Rot. Bonds7

About 3-[3-(cyclopropylmethoxy)propyl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea

3-[3-(cyclopropylmethoxy)propyl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea (PubChem CID 71931677) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 3-[3-(cyclopropylmethoxy)propyl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea.

Molecular Properties

Compound Name3-[3-(cyclopropylmethoxy)propyl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea
PubChem CID71931677
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name3-[3-(cyclopropylmethoxy)propyl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea
SMILESCc1nc2c(s1)C(N(C)C(=O)NCCCOCC1CC1)CCC2
InChIInChI=1S/C17H27N3O2S/c1-12-19-14-5-3-6-15(16(14)23-12)20(2)17(21)18-9-4-10-22-11-13-7-8-13/h13,15H,3-11H2,1-2H3,(H,18,21)
InChIKeyGGBWTVFWRIVNJD-UHFFFAOYSA-N
XLogP3.29
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropylmethoxy)propyl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea?
The IUPAC name of 3-[3-(cyclopropylmethoxy)propyl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea (CID 71931677) is 3-[3-(cyclopropylmethoxy)propyl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea.
What is the SMILES notation for 3-[3-(cyclopropylmethoxy)propyl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea?
The canonical SMILES for 3-[3-(cyclopropylmethoxy)propyl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea is Cc1nc2c(s1)C(N(C)C(=O)NCCCOCC1CC1)CCC2.
What is the InChIKey of 3-[3-(cyclopropylmethoxy)propyl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea?
The InChIKey is GGBWTVFWRIVNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-12-19-14-5-3-6-15(16(14)23-12)20(2)17(21)18-9-4-10-22-11-13-7-8-13/h13,15H,3-11H2,1-2H3,(H,18,21).
What are the key properties of 3-[3-(cyclopropylmethoxy)propyl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea?
3-[3-(cyclopropylmethoxy)propyl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea has a molecular weight of 337.49 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropylmethoxy)propyl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea is sourced from PubChem (CID 71931677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).