1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiourea

C10H8F3N3S2 — CID 87468059

IUPAC1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiourea
SMILESCNC(=S)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C10H8F3N3S2/c1-14-8(17)16-9-15-6-3-2-5(10(11,12)13)4-7(6)18-9/h2-4H,1H3,(H2,14,15,16,17)
InChIKeyVXYXXCNZEXBJPP-UHFFFAOYSA-N
MW291.32 g/mol
LogP3.23
Rot. Bonds1

About 1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiourea

1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiourea (PubChem CID 87468059) has the molecular formula C10H8F3N3S2 and a molecular weight of 291.32 g/mol. Its IUPAC name is 1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiourea
PubChem CID87468059
Molecular FormulaC10H8F3N3S2
Molecular Weight291.32 g/mol
Exact Mass291.01
IUPAC Name1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiourea
SMILESCNC(=S)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C10H8F3N3S2/c1-14-8(17)16-9-15-6-3-2-5(10(11,12)13)4-7(6)18-9/h2-4H,1H3,(H2,14,15,16,17)
InChIKeyVXYXXCNZEXBJPP-UHFFFAOYSA-N
XLogP3.23
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.23
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-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146255562
1-(2-amino-2-iminoethyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 143516371
1-(4-cyano-2,6-difluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146254991
1-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)benzene-1,2-dicarboxamide
CID 142785227
6-tert-butyl-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
CID 58672198
4-morpholin-4-yl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 146405943
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 2374848
N-(2-phenylethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 82549328
N-piperidin-4-yl-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 164533286
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide
CID 108739014
1-(3-cyano-5-fluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146242455
N-[6-[[4-(trifluoromethyl)phenyl]sulfamoyl]-1,3-benzothiazol-2-yl]acetamide
CID 141164540

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiourea?
The IUPAC name of 1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiourea (CID 87468059) is 1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiourea.
What is the SMILES notation for 1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiourea?
The canonical SMILES for 1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiourea is CNC(=S)Nc1nc2ccc(C(F)(F)F)cc2s1.
What is the InChIKey of 1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiourea?
The InChIKey is VXYXXCNZEXBJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3S2/c1-14-8(17)16-9-15-6-3-2-5(10(11,12)13)4-7(6)18-9/h2-4H,1H3,(H2,14,15,16,17).
What are the key properties of 1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiourea?
1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiourea has a molecular weight of 291.32 g/mol, XLogP of 3.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiourea is sourced from PubChem (CID 87468059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).