2-(oxan-4-ylmethylamino)-5-(trifluoromethyl)benzenecarbothioamide

C14H17F3N2OS — CID 63707888

IUPAC2-(oxan-4-ylmethylamino)-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1NCC1CCOCC1
InChIInChI=1S/C14H17F3N2OS/c15-14(16,17)10-1-2-12(11(7-10)13(18)21)19-8-9-3-5-20-6-4-9/h1-2,7,9,19H,3-6,8H2,(H2,18,21)
InChIKeyGNNYUSHRQRZBON-UHFFFAOYSA-N
MW318.36 g/mol
LogP3.18
Rot. Bonds4

About 2-(oxan-4-ylmethylamino)-5-(trifluoromethyl)benzenecarbothioamide

2-(oxan-4-ylmethylamino)-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 63707888) has the molecular formula C14H17F3N2OS and a molecular weight of 318.36 g/mol. Its IUPAC name is 2-(oxan-4-ylmethylamino)-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(oxan-4-ylmethylamino)-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID63707888
Molecular FormulaC14H17F3N2OS
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC Name2-(oxan-4-ylmethylamino)-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1NCC1CCOCC1
InChIInChI=1S/C14H17F3N2OS/c15-14(16,17)10-1-2-12(11(7-10)13(18)21)19-8-9-3-5-20-6-4-9/h1-2,7,9,19H,3-6,8H2,(H2,18,21)
InChIKeyGNNYUSHRQRZBON-UHFFFAOYSA-N
XLogP3.18
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.18
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 2-(oxan-4-ylmethylamino)-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-(oxan-4-ylmethylamino)-5-(trifluoromethyl)benzenecarbothioamide (CID 63707888) is 2-(oxan-4-ylmethylamino)-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(oxan-4-ylmethylamino)-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-(oxan-4-ylmethylamino)-5-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1cc(C(F)(F)F)ccc1NCC1CCOCC1.
What is the InChIKey of 2-(oxan-4-ylmethylamino)-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is GNNYUSHRQRZBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2OS/c15-14(16,17)10-1-2-12(11(7-10)13(18)21)19-8-9-3-5-20-6-4-9/h1-2,7,9,19H,3-6,8H2,(H2,18,21).
What are the key properties of 2-(oxan-4-ylmethylamino)-5-(trifluoromethyl)benzenecarbothioamide?
2-(oxan-4-ylmethylamino)-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 318.36 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethylamino)-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 63707888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).