1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea

C16H16F3N3S2 — CID 2955595

IUPAC1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCC1CCc2nc(NC(=S)Nc3ccccc3C(F)(F)F)sc2C1
InChIInChI=1S/C16H16F3N3S2/c1-9-6-7-12-13(8-9)24-15(21-12)22-14(23)20-11-5-3-2-4-10(11)16(17,18)19/h2-5,9H,6-8H2,1H3,(H2,20,21,22,23)
InChIKeyJOTUUARQFLGUTC-UHFFFAOYSA-N
MW371.45 g/mol
LogP5.10
Rot. Bonds2

About 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea

1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 2955595) has the molecular formula C16H16F3N3S2 and a molecular weight of 371.45 g/mol. Its IUPAC name is 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID2955595
Molecular FormulaC16H16F3N3S2
Molecular Weight371.45 g/mol
Exact Mass371.07
IUPAC Name1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCC1CCc2nc(NC(=S)Nc3ccccc3C(F)(F)F)sc2C1
InChIInChI=1S/C16H16F3N3S2/c1-9-6-7-12-13(8-9)24-15(21-12)22-14(23)20-11-5-3-2-4-10(11)16(17,18)19/h2-5,9H,6-8H2,1H3,(H2,20,21,22,23)
InChIKeyJOTUUARQFLGUTC-UHFFFAOYSA-N
XLogP5.10
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.45
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea (CID 2955595) is 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea is CC1CCc2nc(NC(=S)Nc3ccccc3C(F)(F)F)sc2C1.
What is the InChIKey of 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is JOTUUARQFLGUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3S2/c1-9-6-7-12-13(8-9)24-15(21-12)22-14(23)20-11-5-3-2-4-10(11)16(17,18)19/h2-5,9H,6-8H2,1H3,(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-[2-(trifluoromethyl)phenyl]thiourea?
1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 371.45 g/mol, XLogP of 5.10, 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-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2955595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).