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

C17H29N3O2S — CID 71972719

IUPAC3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea
SMILESCc1nc2c(s1)C(N(C)C(=O)NCCCC(C)(C)CO)CCC2
InChIInChI=1S/C17H29N3O2S/c1-12-19-13-7-5-8-14(15(13)23-12)20(4)16(22)18-10-6-9-17(2,3)11-21/h14,21H,5-11H2,1-4H3,(H,18,22)
InChIKeySZFUBEDZQXUXDT-UHFFFAOYSA-N
MW339.51 g/mol
LogP3.27
Rot. Bonds6

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

3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea (PubChem CID 71972719) has the molecular formula C17H29N3O2S and a molecular weight of 339.51 g/mol. Its IUPAC name is 3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea.

Molecular Properties

Compound Name3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea
PubChem CID71972719
Molecular FormulaC17H29N3O2S
Molecular Weight339.51 g/mol
Exact Mass339.20
IUPAC Name3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea
SMILESCc1nc2c(s1)C(N(C)C(=O)NCCCC(C)(C)CO)CCC2
InChIInChI=1S/C17H29N3O2S/c1-12-19-13-7-5-8-14(15(13)23-12)20(4)16(22)18-10-6-9-17(2,3)11-21/h14,21H,5-11H2,1-4H3,(H,18,22)
InChIKeySZFUBEDZQXUXDT-UHFFFAOYSA-N
XLogP3.27
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Ethyl-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-YL)urea
CID 71876557
2-(hydroxymethyl)-3-methyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]pyrrolidine-1-carboxamide
CID 121516613
3-fluoro-3-(hydroxymethyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-1-carboxamide
CID 128299319
[4-[(2-Ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)amino]cyclohexyl]methanol
CID 71915730
3-[3-(Cyclopropylmethoxy)propyl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea
CID 71931677
1-[1-(2-Hydroxyethyl)cyclobutyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea
CID 75381511
3-(Dicyclopropylmethyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea
CID 91642621
3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]urea
CID 97048772
3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]urea
CID 97048773
3-[3-(cyclopropylmethoxy)propyl]-1-methyl-1-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]urea
CID 97074450
3-[3-(cyclopropylmethoxy)propyl]-1-methyl-1-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]urea
CID 97074451
[4-[[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]cyclohexyl]methanol
CID 98232613

Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea?
The IUPAC name of 3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea (CID 71972719) is 3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea.
What is the SMILES notation for 3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea?
The canonical SMILES for 3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea is Cc1nc2c(s1)C(N(C)C(=O)NCCCC(C)(C)CO)CCC2.
What is the InChIKey of 3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea?
The InChIKey is SZFUBEDZQXUXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-12-19-13-7-5-8-14(15(13)23-12)20(4)16(22)18-10-6-9-17(2,3)11-21/h14,21H,5-11H2,1-4H3,(H,18,22).
What are the key properties of 3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea?
3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea has a molecular weight of 339.51 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea is sourced from PubChem (CID 71972719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).