N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide

C24H35F3N2S — CID 10114179

IUPACN-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESC=CCN(C)CCCCCC1CCC(N(C)C(=S)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H35F3N2S/c1-4-17-28(2)18-7-5-6-8-19-9-15-22(16-10-19)29(3)23(30)20-11-13-21(14-12-20)24(25,26)27/h4,11-14,19,22H,1,5-10,15-18H2,2-3H3
InChIKeyZLRVHSWHHKWRJP-UHFFFAOYSA-N
MW440.62 g/mol
LogP6.55
Rot. Bonds10

About N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide

N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 10114179) has the molecular formula C24H35F3N2S and a molecular weight of 440.62 g/mol. Its IUPAC name is N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID10114179
Molecular FormulaC24H35F3N2S
Molecular Weight440.62 g/mol
Exact Mass440.25
IUPAC NameN-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESC=CCN(C)CCCCCC1CCC(N(C)C(=S)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H35F3N2S/c1-4-17-28(2)18-7-5-6-8-19-9-15-22(16-10-19)29(3)23(30)20-11-13-21(14-12-20)24(25,26)27/h4,11-14,19,22H,1,5-10,15-18H2,2-3H3
InChIKeyZLRVHSWHHKWRJP-UHFFFAOYSA-N
XLogP6.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide (CID 10114179) is N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide is C=CCN(C)CCCCCC1CCC(N(C)C(=S)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is ZLRVHSWHHKWRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3N2S/c1-4-17-28(2)18-7-5-6-8-19-9-15-22(16-10-19)29(3)23(30)20-11-13-21(14-12-20)24(25,26)27/h4,11-14,19,22H,1,5-10,15-18H2,2-3H3.
What are the key properties of N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide?
N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 440.62 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 10114179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).