1-(3-acetylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea

C17H19N3OS2 — CID 19676564

IUPAC1-(3-acetylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
SMILESCC(=O)c1cccc(NC(=S)Nc2nc3c(s2)CC(C)CC3)c1
InChIInChI=1S/C17H19N3OS2/c1-10-6-7-14-15(8-10)23-17(19-14)20-16(22)18-13-5-3-4-12(9-13)11(2)21/h3-5,9-10H,6-8H2,1-2H3,(H2,18,19,20,22)
InChIKeyWPNVIHMFEHZVFV-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.28
Rot. Bonds3

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

1-(3-acetylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea (PubChem CID 19676564) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
PubChem CID19676564
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC Name1-(3-acetylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
SMILESCC(=O)c1cccc(NC(=S)Nc2nc3c(s2)CC(C)CC3)c1
InChIInChI=1S/C17H19N3OS2/c1-10-6-7-14-15(8-10)23-17(19-14)20-16(22)18-13-5-3-4-12(9-13)11(2)21/h3-5,9-10H,6-8H2,1-2H3,(H2,18,19,20,22)
InChIKeyWPNVIHMFEHZVFV-UHFFFAOYSA-N
XLogP4.28
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)thiourea
CID 19676539
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5132842
1-(3-fluorophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 56725378
1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-naphthalen-1-ylthiourea
CID 19676566
1-(2-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
CID 19676524
1-(3-cyanophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 146255174
1-(2,4-dichlorophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
CID 19676543
3-ethylsulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 43981130
1-(furan-2-ylmethyl)-3-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiourea
CID 971119
N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 976760
1-(4-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 4572571
4-bromo-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 7064945

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?
The IUPAC name of 1-(3-acetylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea (CID 19676564) is 1-(3-acetylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?
The canonical SMILES for 1-(3-acetylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea is CC(=O)c1cccc(NC(=S)Nc2nc3c(s2)CC(C)CC3)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?
The InChIKey is WPNVIHMFEHZVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS2/c1-10-6-7-14-15(8-10)23-17(19-14)20-16(22)18-13-5-3-4-12(9-13)11(2)21/h3-5,9-10H,6-8H2,1-2H3,(H2,18,19,20,22).
What are the key properties of 1-(3-acetylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?
1-(3-acetylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea has a molecular weight of 345.49 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea is sourced from PubChem (CID 19676564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).