N-[2-cyano-1-(5,7-dichloro-3-methylindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

C20H15Cl2F3N4S — CID 86625577

IUPACN-[2-cyano-1-(5,7-dichloro-3-methylindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCc1c2cc(Cl)cc(Cl)c2nn1CC(C)(C#N)NC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15Cl2F3N4S/c1-11-15-7-14(21)8-16(22)17(15)28-29(11)10-19(2,9-26)27-18(30)12-3-5-13(6-4-12)20(23,24)25/h3-8H,10H2,1-2H3,(H,27,30)
InChIKeyMROFKLGTDYWQED-UHFFFAOYSA-N
MW471.34 g/mol
LogP5.92
Rot. Bonds4

About N-[2-cyano-1-(5,7-dichloro-3-methylindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

N-[2-cyano-1-(5,7-dichloro-3-methylindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 86625577) has the molecular formula C20H15Cl2F3N4S and a molecular weight of 471.34 g/mol. Its IUPAC name is N-[2-cyano-1-(5,7-dichloro-3-methylindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-[2-cyano-1-(5,7-dichloro-3-methylindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID86625577
Molecular FormulaC20H15Cl2F3N4S
Molecular Weight471.34 g/mol
Exact Mass470.03
IUPAC NameN-[2-cyano-1-(5,7-dichloro-3-methylindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCc1c2cc(Cl)cc(Cl)c2nn1CC(C)(C#N)NC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15Cl2F3N4S/c1-11-15-7-14(21)8-16(22)17(15)28-29(11)10-19(2,9-26)27-18(30)12-3-5-13(6-4-12)20(23,24)25/h3-8H,10H2,1-2H3,(H,27,30)
InChIKeyMROFKLGTDYWQED-UHFFFAOYSA-N
XLogP5.92
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.34
LogP ≤ 55.92
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-(5,7-dichloro-3-methylindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-[2-cyano-1-(5,7-dichloro-3-methylindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (CID 86625577) is N-[2-cyano-1-(5,7-dichloro-3-methylindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-[2-cyano-1-(5,7-dichloro-3-methylindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-[2-cyano-1-(5,7-dichloro-3-methylindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is Cc1c2cc(Cl)cc(Cl)c2nn1CC(C)(C#N)NC(=S)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-cyano-1-(5,7-dichloro-3-methylindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is MROFKLGTDYWQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N4S/c1-11-15-7-14(21)8-16(22)17(15)28-29(11)10-19(2,9-26)27-18(30)12-3-5-13(6-4-12)20(23,24)25/h3-8H,10H2,1-2H3,(H,27,30).
What are the key properties of N-[2-cyano-1-(5,7-dichloro-3-methylindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
N-[2-cyano-1-(5,7-dichloro-3-methylindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 471.34 g/mol, XLogP of 5.92, 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-(5,7-dichloro-3-methylindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 86625577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).