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

C16H19N3OS — CID 20966617

IUPAC1-[(4-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESCc1ccc(CNC(=O)Nc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C16H19N3OS/c1-11-6-8-12(9-7-11)10-17-15(20)19-16-18-13-4-2-3-5-14(13)21-16/h6-9H,2-5,10H2,1H3,(H2,17,18,19,20)
InChIKeyLLHGAZNBQLPPKO-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.65
Rot. Bonds3

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

1-[(4-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (PubChem CID 20966617) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
PubChem CID20966617
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name1-[(4-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESCc1ccc(CNC(=O)Nc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C16H19N3OS/c1-11-6-8-12(9-7-11)10-17-15(20)19-16-18-13-4-2-3-5-14(13)21-16/h6-9H,2-5,10H2,1H3,(H2,17,18,19,20)
InChIKeyLLHGAZNBQLPPKO-UHFFFAOYSA-N
XLogP3.65
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(acetamidomethyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 167896966
1-[(1-phenylpyrazol-4-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
CID 112825128
1-[1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 166222832
1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-[(4-ethylsulfonylphenyl)methyl]urea
CID 154751990
methyl 4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoylamino)ethyl]benzoate
CID 112825063
1-[(5-ethyl-3-methyl-1,2-oxazol-4-yl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 138027518
1-[(4-chlorophenyl)methyl]-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea
CID 108899284
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7254526
2-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 6466381
ethyl 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)acetate
CID 60669660
4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
CID 40620562

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (CID 20966617) is 1-[(4-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is Cc1ccc(CNC(=O)Nc2nc3c(s2)CCCC3)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The InChIKey is LLHGAZNBQLPPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-11-6-8-12(9-7-11)10-17-15(20)19-16-18-13-4-2-3-5-14(13)21-16/h6-9H,2-5,10H2,1H3,(H2,17,18,19,20).
What are the key properties of 1-[(4-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
1-[(4-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea has a molecular weight of 301.42 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 20966617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).