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

C17H29N3O2S — CID 111338428

IUPAC1-(2-hydroxy-3-methylpentyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea
SMILESCCC(C)C(O)CNC(=O)NCCCc1nc2c(s1)CCCC2
InChIInChI=1S/C17H29N3O2S/c1-3-12(2)14(21)11-19-17(22)18-10-6-9-16-20-13-7-4-5-8-15(13)23-16/h12,14,21H,3-11H2,1-2H3,(H2,18,19,22)
InChIKeyXVOAJYLHHILYKO-UHFFFAOYSA-N
MW339.51 g/mol
LogP2.66
Rot. Bonds8

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

1-(2-hydroxy-3-methylpentyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea (PubChem CID 111338428) has the molecular formula C17H29N3O2S and a molecular weight of 339.51 g/mol. Its IUPAC name is 1-(2-hydroxy-3-methylpentyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-3-methylpentyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea
PubChem CID111338428
Molecular FormulaC17H29N3O2S
Molecular Weight339.51 g/mol
Exact Mass339.20
IUPAC Name1-(2-hydroxy-3-methylpentyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea
SMILESCCC(C)C(O)CNC(=O)NCCCc1nc2c(s1)CCCC2
InChIInChI=1S/C17H29N3O2S/c1-3-12(2)14(21)11-19-17(22)18-10-6-9-16-20-13-7-4-5-8-15(13)23-16/h12,14,21H,3-11H2,1-2H3,(H2,18,19,22)
InChIKeyXVOAJYLHHILYKO-UHFFFAOYSA-N
XLogP2.66
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide
CID 110460663
(E)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]but-2-enamide
CID 110459785
N-butyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 110388540
1-amino-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]cyclopentane-1-carboxamide
CID 119316792
1-[(1R,3S)-3-methoxycyclopentyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea
CID 99833380
1-[1-(2-hydroxyethyl)cyclobutyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea
CID 75381511
5-oxo-5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]pentanoic acid
CID 110442636
1-(3-butoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111240577
4-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122000314
N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-2-ethoxypropanamide
CID 119066686
2-methyl-1-(3-methylbutyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 110978924
N-(3-methoxypropyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 110388550

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-methylpentyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea?
The IUPAC name of 1-(2-hydroxy-3-methylpentyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea (CID 111338428) is 1-(2-hydroxy-3-methylpentyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea.
What is the SMILES notation for 1-(2-hydroxy-3-methylpentyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea?
The canonical SMILES for 1-(2-hydroxy-3-methylpentyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea is CCC(C)C(O)CNC(=O)NCCCc1nc2c(s1)CCCC2.
What is the InChIKey of 1-(2-hydroxy-3-methylpentyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea?
The InChIKey is XVOAJYLHHILYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-3-12(2)14(21)11-19-17(22)18-10-6-9-16-20-13-7-4-5-8-15(13)23-16/h12,14,21H,3-11H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-(2-hydroxy-3-methylpentyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea?
1-(2-hydroxy-3-methylpentyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea has a molecular weight of 339.51 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-methylpentyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea is sourced from PubChem (CID 111338428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).