N-methyl-N-[4-[3-(prop-2-enylamino)propoxy]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide

C21H29F3N2OS — CID 10158730

IUPACN-methyl-N-[4-[3-(prop-2-enylamino)propoxy]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESC=CCNCCCOC1CCC(N(C)C(=S)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H29F3N2OS/c1-3-13-25-14-4-15-27-19-11-9-18(10-12-19)26(2)20(28)16-5-7-17(8-6-16)21(22,23)24/h3,5-8,18-19,25H,1,4,9-15H2,2H3
InChIKeyAEYFIANZGBNAJR-UHFFFAOYSA-N
MW414.54 g/mol
LogP4.81
Rot. Bonds9

About N-methyl-N-[4-[3-(prop-2-enylamino)propoxy]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide

N-methyl-N-[4-[3-(prop-2-enylamino)propoxy]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 10158730) has the molecular formula C21H29F3N2OS and a molecular weight of 414.54 g/mol. Its IUPAC name is N-methyl-N-[4-[3-(prop-2-enylamino)propoxy]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-methyl-N-[4-[3-(prop-2-enylamino)propoxy]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID10158730
Molecular FormulaC21H29F3N2OS
Molecular Weight414.54 g/mol
Exact Mass414.20
IUPAC NameN-methyl-N-[4-[3-(prop-2-enylamino)propoxy]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESC=CCNCCCOC1CCC(N(C)C(=S)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H29F3N2OS/c1-3-13-25-14-4-15-27-19-11-9-18(10-12-19)26(2)20(28)16-5-7-17(8-6-16)21(22,23)24/h3,5-8,18-19,25H,1,4,9-15H2,2H3
InChIKeyAEYFIANZGBNAJR-UHFFFAOYSA-N
XLogP4.81
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[3-(prop-2-enylamino)propoxy]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-methyl-N-[4-[3-(prop-2-enylamino)propoxy]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide (CID 10158730) is N-methyl-N-[4-[3-(prop-2-enylamino)propoxy]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-methyl-N-[4-[3-(prop-2-enylamino)propoxy]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-methyl-N-[4-[3-(prop-2-enylamino)propoxy]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide is C=CCNCCCOC1CCC(N(C)C(=S)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-methyl-N-[4-[3-(prop-2-enylamino)propoxy]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is AEYFIANZGBNAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2OS/c1-3-13-25-14-4-15-27-19-11-9-18(10-12-19)26(2)20(28)16-5-7-17(8-6-16)21(22,23)24/h3,5-8,18-19,25H,1,4,9-15H2,2H3.
What are the key properties of N-methyl-N-[4-[3-(prop-2-enylamino)propoxy]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide?
N-methyl-N-[4-[3-(prop-2-enylamino)propoxy]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 414.54 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[3-(prop-2-enylamino)propoxy]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 10158730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).