1-(1-hydroxy-4-methylpentan-2-yl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea

C15H21N3O2S — CID 111113023

IUPAC1-(1-hydroxy-4-methylpentan-2-yl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
SMILESCc1nc2ccc(NC(=O)NC(CO)CC(C)C)cc2s1
InChIInChI=1S/C15H21N3O2S/c1-9(2)6-12(8-19)18-15(20)17-11-4-5-13-14(7-11)21-10(3)16-13/h4-5,7,9,12,19H,6,8H2,1-3H3,(H2,17,18,20)
InChIKeyLGZWUAALDOGRKU-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.13
Rot. Bonds5

About 1-(1-hydroxy-4-methylpentan-2-yl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea

1-(1-hydroxy-4-methylpentan-2-yl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea (PubChem CID 111113023) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-(1-hydroxy-4-methylpentan-2-yl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea.

Molecular Properties

Compound Name1-(1-hydroxy-4-methylpentan-2-yl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
PubChem CID111113023
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name1-(1-hydroxy-4-methylpentan-2-yl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
SMILESCc1nc2ccc(NC(=O)NC(CO)CC(C)C)cc2s1
InChIInChI=1S/C15H21N3O2S/c1-9(2)6-12(8-19)18-15(20)17-11-4-5-13-14(7-11)21-10(3)16-13/h4-5,7,9,12,19H,6,8H2,1-3H3,(H2,17,18,20)
InChIKeyLGZWUAALDOGRKU-UHFFFAOYSA-N
XLogP3.13
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea
CID 3566433
1-(2-methyl-1,3-benzothiazol-6-yl)-3-[2-(3-methylbutoxy)ethyl]urea
CID 86856044
2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 43702545
1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-pyridin-4-ylurea
CID 95629506
2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 47300462
2-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 60651842
4-hydroxy-N-(2-methyl-1,3-benzothiazol-6-yl)butanamide
CID 79193199
2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 31529238
2-hydroxyethyl N-(2-methyl-1,3-benzothiazol-6-yl)carbamate
CID 79346478
1-(2-cyclopropyl-1,3-benzoxazol-6-yl)-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 71860738
1-(2-hydroxyethyl)-1-methyl-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 111431159
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)pentanamide
CID 51480143

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-4-methylpentan-2-yl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
The IUPAC name of 1-(1-hydroxy-4-methylpentan-2-yl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea (CID 111113023) is 1-(1-hydroxy-4-methylpentan-2-yl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea.
What is the SMILES notation for 1-(1-hydroxy-4-methylpentan-2-yl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
The canonical SMILES for 1-(1-hydroxy-4-methylpentan-2-yl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea is Cc1nc2ccc(NC(=O)NC(CO)CC(C)C)cc2s1.
What is the InChIKey of 1-(1-hydroxy-4-methylpentan-2-yl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
The InChIKey is LGZWUAALDOGRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-9(2)6-12(8-19)18-15(20)17-11-4-5-13-14(7-11)21-10(3)16-13/h4-5,7,9,12,19H,6,8H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(1-hydroxy-4-methylpentan-2-yl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
1-(1-hydroxy-4-methylpentan-2-yl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea has a molecular weight of 307.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-4-methylpentan-2-yl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea is sourced from PubChem (CID 111113023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).