1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-naphthalen-1-ylthiourea

C19H19N3S2 — CID 19676566

IUPAC1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-naphthalen-1-ylthiourea
SMILESCC1CCc2nc(NC(=S)Nc3cccc4ccccc34)sc2C1
InChIInChI=1S/C19H19N3S2/c1-12-9-10-16-17(11-12)24-19(21-16)22-18(23)20-15-8-4-6-13-5-2-3-7-14(13)15/h2-8,12H,9-11H2,1H3,(H2,20,21,22,23)
InChIKeySTCMMMACIOKZHV-UHFFFAOYSA-N
MW353.52 g/mol
LogP5.23
Rot. Bonds2

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

1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-naphthalen-1-ylthiourea (PubChem CID 19676566) has the molecular formula C19H19N3S2 and a molecular weight of 353.52 g/mol. Its IUPAC name is 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-naphthalen-1-ylthiourea
PubChem CID19676566
Molecular FormulaC19H19N3S2
Molecular Weight353.52 g/mol
Exact Mass353.10
IUPAC Name1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-naphthalen-1-ylthiourea
SMILESCC1CCc2nc(NC(=S)Nc3cccc4ccccc34)sc2C1
InChIInChI=1S/C19H19N3S2/c1-12-9-10-16-17(11-12)24-19(21-16)22-18(23)20-15-8-4-6-13-5-2-3-7-14(13)15/h2-8,12H,9-11H2,1H3,(H2,20,21,22,23)
InChIKeySTCMMMACIOKZHV-UHFFFAOYSA-N
XLogP5.23
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.52
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
CID 19676524
1-(2,4-dichlorophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
CID 19676543
1-(3-acetylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
CID 19676564
1-(furan-2-ylmethyl)-3-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiourea
CID 971119
1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)thiourea
CID 19676539
3-(benzylcarbamoylamino)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 24586311
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5132842
3-(benzenesulfonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide
CID 7189633
N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 976760
2-amino-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 119271168
1-(3-fluorophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 56725378
2,3-dimethoxy-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 7243931

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-naphthalen-1-ylthiourea (CID 19676566) is 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-naphthalen-1-ylthiourea is CC1CCc2nc(NC(=S)Nc3cccc4ccccc34)sc2C1.
What is the InChIKey of 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-naphthalen-1-ylthiourea?
The InChIKey is STCMMMACIOKZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3S2/c1-12-9-10-16-17(11-12)24-19(21-16)22-18(23)20-15-8-4-6-13-5-2-3-7-14(13)15/h2-8,12H,9-11H2,1H3,(H2,20,21,22,23).
What are the key properties of 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-naphthalen-1-ylthiourea?
1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-naphthalen-1-ylthiourea has a molecular weight of 353.52 g/mol, XLogP of 5.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 19676566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).