N-[1-(5-chloro-7-methylindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

C20H16ClF3N4S — CID 86625576

IUPACN-[1-(5-chloro-7-methylindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCc1cc(Cl)cc2cn(CC(C)(C#N)NC(=S)c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C20H16ClF3N4S/c1-12-7-16(21)8-14-9-28(27-17(12)14)11-19(2,10-25)26-18(29)13-3-5-15(6-4-13)20(22,23)24/h3-9H,11H2,1-2H3,(H,26,29)
InChIKeyXSUQBMWNQOSFCM-UHFFFAOYSA-N
MW436.89 g/mol
LogP5.26
Rot. Bonds4

About N-[1-(5-chloro-7-methylindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

N-[1-(5-chloro-7-methylindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 86625576) has the molecular formula C20H16ClF3N4S and a molecular weight of 436.89 g/mol. Its IUPAC name is N-[1-(5-chloro-7-methylindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-[1-(5-chloro-7-methylindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID86625576
Molecular FormulaC20H16ClF3N4S
Molecular Weight436.89 g/mol
Exact Mass436.07
IUPAC NameN-[1-(5-chloro-7-methylindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCc1cc(Cl)cc2cn(CC(C)(C#N)NC(=S)c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C20H16ClF3N4S/c1-12-7-16(21)8-14-9-28(27-17(12)14)11-19(2,10-25)26-18(29)13-3-5-15(6-4-13)20(22,23)24/h3-9H,11H2,1-2H3,(H,26,29)
InChIKeyXSUQBMWNQOSFCM-UHFFFAOYSA-N
XLogP5.26
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.89
LogP ≤ 55.26
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-[1-(5-chloro-7-methylindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-[1-(5-chloro-7-methylindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (CID 86625576) is N-[1-(5-chloro-7-methylindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-[1-(5-chloro-7-methylindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-[1-(5-chloro-7-methylindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is Cc1cc(Cl)cc2cn(CC(C)(C#N)NC(=S)c3ccc(C(F)(F)F)cc3)nc12.
What is the InChIKey of N-[1-(5-chloro-7-methylindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is XSUQBMWNQOSFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4S/c1-12-7-16(21)8-14-9-28(27-17(12)14)11-19(2,10-25)26-18(29)13-3-5-15(6-4-13)20(22,23)24/h3-9H,11H2,1-2H3,(H,26,29).
What are the key properties of N-[1-(5-chloro-7-methylindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
N-[1-(5-chloro-7-methylindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 436.89 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-7-methylindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 86625576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).