1-(1,3-benzothiazol-2-ylmethyl)-3-(2-fluorophenyl)-1-methylthiourea

C16H14FN3S2 — CID 9097337

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3-(2-fluorophenyl)-1-methylthiourea
SMILESCN(Cc1nc2ccccc2s1)C(=S)Nc1ccccc1F
InChIInChI=1S/C16H14FN3S2/c1-20(16(21)19-12-7-3-2-6-11(12)17)10-15-18-13-8-4-5-9-14(13)22-15/h2-9H,10H2,1H3,(H,19,21)
InChIKeyUILZXQJLOGWKLU-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.26
Rot. Bonds3

About 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-fluorophenyl)-1-methylthiourea

1-(1,3-benzothiazol-2-ylmethyl)-3-(2-fluorophenyl)-1-methylthiourea (PubChem CID 9097337) has the molecular formula C16H14FN3S2 and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-fluorophenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3-(2-fluorophenyl)-1-methylthiourea
PubChem CID9097337
Molecular FormulaC16H14FN3S2
Molecular Weight331.44 g/mol
Exact Mass331.06
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3-(2-fluorophenyl)-1-methylthiourea
SMILESCN(Cc1nc2ccccc2s1)C(=S)Nc1ccccc1F
InChIInChI=1S/C16H14FN3S2/c1-20(16(21)19-12-7-3-2-6-11(12)17)10-15-18-13-8-4-5-9-14(13)22-15/h2-9H,10H2,1H3,(H,19,21)
InChIKeyUILZXQJLOGWKLU-UHFFFAOYSA-N
XLogP4.26
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2,6-difluoro-N-methylbenzamide
CID 16606856
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
methyl 6-[[1,3-benzothiazol-2-ylmethyl(methyl)carbamothioyl]amino]hexanoate
CID 9097395
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-fluoro-4-methylphenyl)acetamide
CID 8802197
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-bromo-2-fluorophenyl)acetamide
CID 8801647
N-(1,3-benzothiazol-2-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60672956
2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]benzamide
CID 18136049
N-(1,3-benzothiazol-2-ylmethyl)-2,4-dichloro-5-fluoro-N-methylbenzamide
CID 41440557
5-acetamido-N-(1,3-benzothiazol-2-ylmethyl)-N-methylthiophene-2-carboxamide
CID 24611300
N-(2-fluorophenyl)-1,3-benzothiazole-2-carboxamide
CID 5124389
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine
CID 81492934
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-fluorophenyl)-1-methylthiourea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-fluorophenyl)-1-methylthiourea (CID 9097337) is 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-fluorophenyl)-1-methylthiourea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-fluorophenyl)-1-methylthiourea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-fluorophenyl)-1-methylthiourea is CN(Cc1nc2ccccc2s1)C(=S)Nc1ccccc1F.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-fluorophenyl)-1-methylthiourea?
The InChIKey is UILZXQJLOGWKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3S2/c1-20(16(21)19-12-7-3-2-6-11(12)17)10-15-18-13-8-4-5-9-14(13)22-15/h2-9H,10H2,1H3,(H,19,21).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-fluorophenyl)-1-methylthiourea?
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-fluorophenyl)-1-methylthiourea has a molecular weight of 331.44 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-fluorophenyl)-1-methylthiourea is sourced from PubChem (CID 9097337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).