N-[2-cyano-1-(5-methoxybenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

C19H16F3N5OS — CID 86625562

IUPACN-[2-cyano-1-(5-methoxybenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCOc1ccc2nn(CC(C)(C#N)NC(=S)c3ccc(C(F)(F)F)cc3)nc2c1
InChIInChI=1S/C19H16F3N5OS/c1-18(10-23,11-27-25-15-8-7-14(28-2)9-16(15)26-27)24-17(29)12-3-5-13(6-4-12)19(20,21)22/h3-9H,11H2,1-2H3,(H,24,29)
InChIKeyFRUYGMQTUHEDNZ-UHFFFAOYSA-N
MW419.43 g/mol
LogP3.71
Rot. Bonds5

About N-[2-cyano-1-(5-methoxybenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

N-[2-cyano-1-(5-methoxybenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 86625562) has the molecular formula C19H16F3N5OS and a molecular weight of 419.43 g/mol. Its IUPAC name is N-[2-cyano-1-(5-methoxybenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-[2-cyano-1-(5-methoxybenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID86625562
Molecular FormulaC19H16F3N5OS
Molecular Weight419.43 g/mol
Exact Mass419.10
IUPAC NameN-[2-cyano-1-(5-methoxybenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCOc1ccc2nn(CC(C)(C#N)NC(=S)c3ccc(C(F)(F)F)cc3)nc2c1
InChIInChI=1S/C19H16F3N5OS/c1-18(10-23,11-27-25-15-8-7-14(28-2)9-16(15)26-27)24-17(29)12-3-5-13(6-4-12)19(20,21)22/h3-9H,11H2,1-2H3,(H,24,29)
InChIKeyFRUYGMQTUHEDNZ-UHFFFAOYSA-N
XLogP3.71
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxybenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-[2-cyano-1-(5-methoxybenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (CID 86625562) is N-[2-cyano-1-(5-methoxybenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-[2-cyano-1-(5-methoxybenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-[2-cyano-1-(5-methoxybenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is COc1ccc2nn(CC(C)(C#N)NC(=S)c3ccc(C(F)(F)F)cc3)nc2c1.
What is the InChIKey of N-[2-cyano-1-(5-methoxybenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is FRUYGMQTUHEDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5OS/c1-18(10-23,11-27-25-15-8-7-14(28-2)9-16(15)26-27)24-17(29)12-3-5-13(6-4-12)19(20,21)22/h3-9H,11H2,1-2H3,(H,24,29).
What are the key properties of N-[2-cyano-1-(5-methoxybenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
N-[2-cyano-1-(5-methoxybenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 419.43 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-(5-methoxybenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 86625562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).