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

C19H13Cl2F3N4S — CID 86625588

IUPACN-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1cc2c(Cl)cc(Cl)cc2n1)NC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H13Cl2F3N4S/c1-18(9-25,10-28-8-14-15(21)6-13(20)7-16(14)27-28)26-17(29)11-2-4-12(5-3-11)19(22,23)24/h2-8H,10H2,1H3,(H,26,29)
InChIKeyZFFAGULRIIVXDP-UHFFFAOYSA-N
MW457.31 g/mol
LogP5.61
Rot. Bonds4

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

N-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 86625588) has the molecular formula C19H13Cl2F3N4S and a molecular weight of 457.31 g/mol. Its IUPAC name is N-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID86625588
Molecular FormulaC19H13Cl2F3N4S
Molecular Weight457.31 g/mol
Exact Mass456.02
IUPAC NameN-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1cc2c(Cl)cc(Cl)cc2n1)NC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H13Cl2F3N4S/c1-18(9-25,10-28-8-14-15(21)6-13(20)7-16(14)27-28)26-17(29)11-2-4-12(5-3-11)19(22,23)24/h2-8H,10H2,1H3,(H,26,29)
InChIKeyZFFAGULRIIVXDP-UHFFFAOYSA-N
XLogP5.61
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.31
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (CID 86625588) is N-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is CC(C#N)(Cn1cc2c(Cl)cc(Cl)cc2n1)NC(=S)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is ZFFAGULRIIVXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N4S/c1-18(9-25,10-28-8-14-15(21)6-13(20)7-16(14)27-28)26-17(29)11-2-4-12(5-3-11)19(22,23)24/h2-8H,10H2,1H3,(H,26,29).
What are the key properties of N-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
N-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 457.31 g/mol, XLogP of 5.61, 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-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 86625588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).