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

C16H19N3OS — CID 4572571

IUPAC1-(4-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESCc1ccc(NC(=O)Nc2nc3c(s2)CC(C)CC3)cc1
InChIInChI=1S/C16H19N3OS/c1-10-3-6-12(7-4-10)17-15(20)19-16-18-13-8-5-11(2)9-14(13)21-16/h3-4,6-7,11H,5,8-9H2,1-2H3,(H2,17,18,19,20)
InChIKeyWRFMKPTWCQFXAY-UHFFFAOYSA-N
MW301.42 g/mol
LogP4.22
Rot. Bonds2

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

1-(4-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (PubChem CID 4572571) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
PubChem CID4572571
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name1-(4-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESCc1ccc(NC(=O)Nc2nc3c(s2)CC(C)CC3)cc1
InChIInChI=1S/C16H19N3OS/c1-10-3-6-12(7-4-10)17-15(20)19-16-18-13-8-5-11(2)9-14(13)21-16/h3-4,6-7,11H,5,8-9H2,1-2H3,(H2,17,18,19,20)
InChIKeyWRFMKPTWCQFXAY-UHFFFAOYSA-N
XLogP4.22
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluorophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 56725378
1-(3-cyanophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 146255174
3-(4-methylphenyl)sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide
CID 7254576
2,5-dimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 4280247
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5132842
1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 136530579
4-bromo-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 7064945
N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 976760
4-tert-butyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 739433
4-fluoro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 3621249
2-(4-methylphenyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]quinoline-4-carboxamide
CID 2353992
5-bromo-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-2-carboxamide
CID 40820052

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(4-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (CID 4572571) is 1-(4-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(4-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is Cc1ccc(NC(=O)Nc2nc3c(s2)CC(C)CC3)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The InChIKey is WRFMKPTWCQFXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-10-3-6-12(7-4-10)17-15(20)19-16-18-13-8-5-11(2)9-14(13)21-16/h3-4,6-7,11H,5,8-9H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 1-(4-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
1-(4-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea has a molecular weight of 301.42 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 4572571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).