4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide

C13H17F3N2OS — CID 61425931

IUPAC4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCCCN(CCO)c1ccc(C(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2OS/c1-2-5-18(6-7-19)9-3-4-10(12(17)20)11(8-9)13(14,15)16/h3-4,8,19H,2,5-7H2,1H3,(H2,17,20)
InChIKeyITBXPMNWVCNIIN-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.55
Rot. Bonds6

About 4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide

4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 61425931) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID61425931
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC Name4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCCCN(CCO)c1ccc(C(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2OS/c1-2-5-18(6-7-19)9-3-4-10(12(17)20)11(8-9)13(14,15)16/h3-4,8,19H,2,5-7H2,1H3,(H2,17,20)
InChIKeyITBXPMNWVCNIIN-UHFFFAOYSA-N
XLogP2.55
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide (CID 61425931) is 4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide is CCCN(CCO)c1ccc(C(N)=S)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is ITBXPMNWVCNIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS/c1-2-5-18(6-7-19)9-3-4-10(12(17)20)11(8-9)13(14,15)16/h3-4,8,19H,2,5-7H2,1H3,(H2,17,20).
What are the key properties of 4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 306.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 61425931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).