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

C18H23N3O2S — CID 112824649

IUPAC1-[1-(4-methoxyphenyl)propyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESCCC(NC(=O)Nc1nc2c(s1)CCCC2)c1ccc(OC)cc1
InChIInChI=1S/C18H23N3O2S/c1-3-14(12-8-10-13(23-2)11-9-12)19-17(22)21-18-20-15-6-4-5-7-16(15)24-18/h8-11,14H,3-7H2,1-2H3,(H2,19,20,21,22)
InChIKeySKHPVCWJCNWUCW-UHFFFAOYSA-N
MW345.47 g/mol
LogP4.30
Rot. Bonds5

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

1-[1-(4-methoxyphenyl)propyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (PubChem CID 112824649) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)propyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)propyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
PubChem CID112824649
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name1-[1-(4-methoxyphenyl)propyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESCCC(NC(=O)Nc1nc2c(s1)CCCC2)c1ccc(OC)cc1
InChIInChI=1S/C18H23N3O2S/c1-3-14(12-8-10-13(23-2)11-9-12)19-17(22)21-18-20-15-6-4-5-7-16(15)24-18/h8-11,14H,3-7H2,1-2H3,(H2,19,20,21,22)
InChIKeySKHPVCWJCNWUCW-UHFFFAOYSA-N
XLogP4.30
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 94024674
1-[1-(furan-2-yl)-2-methoxyethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 71982872
2-(4-methoxyphenyl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 41320506
1-(4-methoxyphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
CID 110825733
2-hydroxy-5-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 60709611
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
CID 112825059
2-(4-ethoxyphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 3298902
2-bromo-5-methoxy-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 25466331
(2S,3R)-3-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid
CID 104966049
N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 677721
2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5107128
1-[cyclopropyl(phenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 112824571

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)propyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[1-(4-methoxyphenyl)propyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (CID 112824649) is 1-[1-(4-methoxyphenyl)propyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)propyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[1-(4-methoxyphenyl)propyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is CCC(NC(=O)Nc1nc2c(s1)CCCC2)c1ccc(OC)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)propyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The InChIKey is SKHPVCWJCNWUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-3-14(12-8-10-13(23-2)11-9-12)19-17(22)21-18-20-15-6-4-5-7-16(15)24-18/h8-11,14H,3-7H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 1-[1-(4-methoxyphenyl)propyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
1-[1-(4-methoxyphenyl)propyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea has a molecular weight of 345.47 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)propyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 112824649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).