N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

C19H12Cl3F3N4S — CID 86625591

IUPACN-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1cc2c(Cl)cc(Cl)c(Cl)c2n1)NC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H12Cl3F3N4S/c1-18(8-26,27-17(30)10-2-4-11(5-3-10)19(23,24)25)9-29-7-12-13(20)6-14(21)15(22)16(12)28-29/h2-7H,9H2,1H3,(H,27,30)
InChIKeyVYNZXYITQVRNJR-UHFFFAOYSA-N
MW491.75 g/mol
LogP6.26
Rot. Bonds4

About N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 86625591) has the molecular formula C19H12Cl3F3N4S and a molecular weight of 491.75 g/mol. Its IUPAC name is N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID86625591
Molecular FormulaC19H12Cl3F3N4S
Molecular Weight491.75 g/mol
Exact Mass489.98
IUPAC NameN-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1cc2c(Cl)cc(Cl)c(Cl)c2n1)NC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H12Cl3F3N4S/c1-18(8-26,27-17(30)10-2-4-11(5-3-10)19(23,24)25)9-29-7-12-13(20)6-14(21)15(22)16(12)28-29/h2-7H,9H2,1H3,(H,27,30)
InChIKeyVYNZXYITQVRNJR-UHFFFAOYSA-N
XLogP6.26
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.75
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (CID 86625591) is N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is CC(C#N)(Cn1cc2c(Cl)cc(Cl)c(Cl)c2n1)NC(=S)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is VYNZXYITQVRNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl3F3N4S/c1-18(8-26,27-17(30)10-2-4-11(5-3-10)19(23,24)25)9-29-7-12-13(20)6-14(21)15(22)16(12)28-29/h2-7H,9H2,1H3,(H,27,30).
What are the key properties of N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 491.75 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 86625591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).