1-(2,6-diethylphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thiourea

C19H21N3S2 — CID 3848615

IUPAC1-(2,6-diethylphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thiourea
SMILESCCc1cccc(CC)c1NC(=S)Nc1ccc2sc(C)nc2c1
InChIInChI=1S/C19H21N3S2/c1-4-13-7-6-8-14(5-2)18(13)22-19(23)21-15-9-10-17-16(11-15)20-12(3)24-17/h6-11H,4-5H2,1-3H3,(H2,21,22,23)
InChIKeyNGGGWUXCFSDHRO-UHFFFAOYSA-N
MW355.53 g/mol
LogP5.54
Rot. Bonds4

About 1-(2,6-diethylphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thiourea

1-(2,6-diethylphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thiourea (PubChem CID 3848615) has the molecular formula C19H21N3S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thiourea.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thiourea
PubChem CID3848615
Molecular FormulaC19H21N3S2
Molecular Weight355.53 g/mol
Exact Mass355.12
IUPAC Name1-(2,6-diethylphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thiourea
SMILESCCc1cccc(CC)c1NC(=S)Nc1ccc2sc(C)nc2c1
InChIInChI=1S/C19H21N3S2/c1-4-13-7-6-8-14(5-2)18(13)22-19(23)21-15-9-10-17-16(11-15)20-12(3)24-17/h6-11H,4-5H2,1-3H3,(H2,21,22,23)
InChIKeyNGGGWUXCFSDHRO-UHFFFAOYSA-N
XLogP5.54
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.53
LogP ≤ 55.54
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

3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide
CID 110442147
1-(3,4-dihydroxyphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)urea
CID 142259708
N-(2-methyl-1,3-benzothiazol-5-yl)thiophene-2-carboxamide
CID 110442376
2-methyl-N-propyl-1,3-benzothiazol-5-amine
CID 82672114
5-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-1,3-oxazole-2-carboxamide
CID 112525625
2-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 60651842
diethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate
CID 58678039
1-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrazole-3-carboxamide
CID 42110934
3-fluoro-4-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide
CID 11301035
2-methyl-N-[2-methyl-5-(propanoylamino)phenyl]-1,3-benzothiazole-5-carboxamide
CID 131921298
N-[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide
CID 121032746
4-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 72858123

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thiourea?
The IUPAC name of 1-(2,6-diethylphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thiourea (CID 3848615) is 1-(2,6-diethylphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thiourea.
What is the SMILES notation for 1-(2,6-diethylphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thiourea?
The canonical SMILES for 1-(2,6-diethylphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thiourea is CCc1cccc(CC)c1NC(=S)Nc1ccc2sc(C)nc2c1.
What is the InChIKey of 1-(2,6-diethylphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thiourea?
The InChIKey is NGGGWUXCFSDHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S2/c1-4-13-7-6-8-14(5-2)18(13)22-19(23)21-15-9-10-17-16(11-15)20-12(3)24-17/h6-11H,4-5H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-(2,6-diethylphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thiourea?
1-(2,6-diethylphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thiourea has a molecular weight of 355.53 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thiourea is sourced from PubChem (CID 3848615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).