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

C16H19N3S2 — CID 19676524

IUPAC1-(2-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
SMILESCc1ccccc1NC(=S)Nc1nc2c(s1)CC(C)CC2
InChIInChI=1S/C16H19N3S2/c1-10-7-8-13-14(9-10)21-16(18-13)19-15(20)17-12-6-4-3-5-11(12)2/h3-6,10H,7-9H2,1-2H3,(H2,17,18,19,20)
InChIKeyVCOWLSUNBAKFTI-UHFFFAOYSA-N
MW317.48 g/mol
LogP4.39
Rot. Bonds2

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

1-(2-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea (PubChem CID 19676524) has the molecular formula C16H19N3S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
PubChem CID19676524
Molecular FormulaC16H19N3S2
Molecular Weight317.48 g/mol
Exact Mass317.10
IUPAC Name1-(2-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
SMILESCc1ccccc1NC(=S)Nc1nc2c(s1)CC(C)CC2
InChIInChI=1S/C16H19N3S2/c1-10-7-8-13-14(9-10)21-16(18-13)19-15(20)17-12-6-4-3-5-11(12)2/h3-6,10H,7-9H2,1-2H3,(H2,17,18,19,20)
InChIKeyVCOWLSUNBAKFTI-UHFFFAOYSA-N
XLogP4.39
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 54.39
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-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-naphthalen-1-ylthiourea
CID 19676566
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
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5132842
1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)thiourea
CID 19676539
1-(4-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 4572571
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
2,5-dimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 4280247
N,6-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 62943290
N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-oxidopyridin-1-ium-2-carboxamide
CID 94115507

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?
The IUPAC name of 1-(2-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea (CID 19676524) is 1-(2-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea.
What is the SMILES notation for 1-(2-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?
The canonical SMILES for 1-(2-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea is Cc1ccccc1NC(=S)Nc1nc2c(s1)CC(C)CC2.
What is the InChIKey of 1-(2-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?
The InChIKey is VCOWLSUNBAKFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S2/c1-10-7-8-13-14(9-10)21-16(18-13)19-15(20)17-12-6-4-3-5-11(12)2/h3-6,10H,7-9H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 1-(2-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?
1-(2-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea has a molecular weight of 317.48 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea is sourced from PubChem (CID 19676524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).