1-[1-(1,3-benzothiazol-2-yl)-3-methylsulfanylpropyl]-3-(2-methoxyethyl)urea

C15H21N3O2S2 — CID 17404835

IUPAC1-[1-(1,3-benzothiazol-2-yl)-3-methylsulfanylpropyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NC(CCSC)c1nc2ccccc2s1
InChIInChI=1S/C15H21N3O2S2/c1-20-9-8-16-15(19)18-12(7-10-21-2)14-17-11-5-3-4-6-13(11)22-14/h3-6,12H,7-10H2,1-2H3,(H2,16,18,19)
InChIKeyIPIBBIRGHXDHBW-UHFFFAOYSA-N
MW339.49 g/mol
LogP3.04
Rot. Bonds8

About 1-[1-(1,3-benzothiazol-2-yl)-3-methylsulfanylpropyl]-3-(2-methoxyethyl)urea

1-[1-(1,3-benzothiazol-2-yl)-3-methylsulfanylpropyl]-3-(2-methoxyethyl)urea (PubChem CID 17404835) has the molecular formula C15H21N3O2S2 and a molecular weight of 339.49 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-2-yl)-3-methylsulfanylpropyl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[1-(1,3-benzothiazol-2-yl)-3-methylsulfanylpropyl]-3-(2-methoxyethyl)urea
PubChem CID17404835
Molecular FormulaC15H21N3O2S2
Molecular Weight339.49 g/mol
Exact Mass339.11
IUPAC Name1-[1-(1,3-benzothiazol-2-yl)-3-methylsulfanylpropyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NC(CCSC)c1nc2ccccc2s1
InChIInChI=1S/C15H21N3O2S2/c1-20-9-8-16-15(19)18-12(7-10-21-2)14-17-11-5-3-4-6-13(11)22-14/h3-6,12H,7-10H2,1-2H3,(H2,16,18,19)
InChIKeyIPIBBIRGHXDHBW-UHFFFAOYSA-N
XLogP3.04
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
CID 47133738
1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 60672734
1-benzhydryl-3-(2-methoxyethyl)urea
CID 108867401
2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic acid
CID 651739
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 8881985
1-(1,3-benzothiazol-2-yl)-3-(2-methoxyethylamino)propan-2-ol
CID 79818238
(2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide
CID 104906860
3-(1,3-benzothiazol-2-yl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]propanamide
CID 24542870
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 2915351
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2168849
1,3-benzothiazol-2-yl-[[1,3-benzothiazol-2-yl(sulfo)methyl]carbamoylamino]methanesulfonic acid
CID 174961880

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)-3-methylsulfanylpropyl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)-3-methylsulfanylpropyl]-3-(2-methoxyethyl)urea (CID 17404835) is 1-[1-(1,3-benzothiazol-2-yl)-3-methylsulfanylpropyl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[1-(1,3-benzothiazol-2-yl)-3-methylsulfanylpropyl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[1-(1,3-benzothiazol-2-yl)-3-methylsulfanylpropyl]-3-(2-methoxyethyl)urea is COCCNC(=O)NC(CCSC)c1nc2ccccc2s1.
What is the InChIKey of 1-[1-(1,3-benzothiazol-2-yl)-3-methylsulfanylpropyl]-3-(2-methoxyethyl)urea?
The InChIKey is IPIBBIRGHXDHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S2/c1-20-9-8-16-15(19)18-12(7-10-21-2)14-17-11-5-3-4-6-13(11)22-14/h3-6,12H,7-10H2,1-2H3,(H2,16,18,19).
What are the key properties of 1-[1-(1,3-benzothiazol-2-yl)-3-methylsulfanylpropyl]-3-(2-methoxyethyl)urea?
1-[1-(1,3-benzothiazol-2-yl)-3-methylsulfanylpropyl]-3-(2-methoxyethyl)urea has a molecular weight of 339.49 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzothiazol-2-yl)-3-methylsulfanylpropyl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 17404835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).