1-(2-cyclopropyl-2-hydroxyethyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea

C15H19N3O3S — CID 139010383

IUPAC1-(2-cyclopropyl-2-hydroxyethyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea
SMILESCOc1ccc2nc(NC(=O)N(C)CC(O)C3CC3)sc2c1
InChIInChI=1S/C15H19N3O3S/c1-18(8-12(19)9-3-4-9)15(20)17-14-16-11-6-5-10(21-2)7-13(11)22-14/h5-7,9,12,19H,3-4,8H2,1-2H3,(H,16,17,20)
InChIKeyOGQVUDRWWNKAFB-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.54
Rot. Bonds5

About 1-(2-cyclopropyl-2-hydroxyethyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea

1-(2-cyclopropyl-2-hydroxyethyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea (PubChem CID 139010383) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-(2-cyclopropyl-2-hydroxyethyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea.

Molecular Properties

Compound Name1-(2-cyclopropyl-2-hydroxyethyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea
PubChem CID139010383
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name1-(2-cyclopropyl-2-hydroxyethyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea
SMILESCOc1ccc2nc(NC(=O)N(C)CC(O)C3CC3)sc2c1
InChIInChI=1S/C15H19N3O3S/c1-18(8-12(19)9-3-4-9)15(20)17-14-16-11-6-5-10(21-2)7-13(11)22-14/h5-7,9,12,19H,3-4,8H2,1-2H3,(H,16,17,20)
InChIKeyOGQVUDRWWNKAFB-UHFFFAOYSA-N
XLogP2.54
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea
CID 115603712
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid
CID 62638641
3-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-bis(methylsulfanyl)urea
CID 22299752
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 739502
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
(2S)-2-amino-N-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-N-methylpropanamide
CID 134235960
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496132
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-piperidin-4-ylbutanamide;hydrochloride
CID 119669352
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylpropanamide
CID 107020679
1-[1-(2-fluorophenyl)ethyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea
CID 71889607

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyl-2-hydroxyethyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea?
The IUPAC name of 1-(2-cyclopropyl-2-hydroxyethyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea (CID 139010383) is 1-(2-cyclopropyl-2-hydroxyethyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea.
What is the SMILES notation for 1-(2-cyclopropyl-2-hydroxyethyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea?
The canonical SMILES for 1-(2-cyclopropyl-2-hydroxyethyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea is COc1ccc2nc(NC(=O)N(C)CC(O)C3CC3)sc2c1.
What is the InChIKey of 1-(2-cyclopropyl-2-hydroxyethyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea?
The InChIKey is OGQVUDRWWNKAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-18(8-12(19)9-3-4-9)15(20)17-14-16-11-6-5-10(21-2)7-13(11)22-14/h5-7,9,12,19H,3-4,8H2,1-2H3,(H,16,17,20).
What are the key properties of 1-(2-cyclopropyl-2-hydroxyethyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea?
1-(2-cyclopropyl-2-hydroxyethyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea has a molecular weight of 321.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyl-2-hydroxyethyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea is sourced from PubChem (CID 139010383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).