N-[4-[4-[ethyl(propyl)amino]but-1-ynyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenecarbothioamide

C24H33F3N2S — CID 10160342

IUPACN-[4-[4-[ethyl(propyl)amino]but-1-ynyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenecarbothioamide
SMILESCCCN(CC)CCC#CC1CCC(N(C)C(=S)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H33F3N2S/c1-4-17-29(5-2)18-7-6-8-19-9-15-22(16-10-19)28(3)23(30)20-11-13-21(14-12-20)24(25,26)27/h11-14,19,22H,4-5,7,9-10,15-18H2,1-3H3
InChIKeyPWAASSOIFDCPLO-UHFFFAOYSA-N
MW438.60 g/mol
LogP6.00
Rot. Bonds7

About N-[4-[4-[ethyl(propyl)amino]but-1-ynyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenecarbothioamide

N-[4-[4-[ethyl(propyl)amino]but-1-ynyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 10160342) has the molecular formula C24H33F3N2S and a molecular weight of 438.60 g/mol. Its IUPAC name is N-[4-[4-[ethyl(propyl)amino]but-1-ynyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-[4-[4-[ethyl(propyl)amino]but-1-ynyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID10160342
Molecular FormulaC24H33F3N2S
Molecular Weight438.60 g/mol
Exact Mass438.23
IUPAC NameN-[4-[4-[ethyl(propyl)amino]but-1-ynyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenecarbothioamide
SMILESCCCN(CC)CCC#CC1CCC(N(C)C(=S)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H33F3N2S/c1-4-17-29(5-2)18-7-6-8-19-9-15-22(16-10-19)28(3)23(30)20-11-13-21(14-12-20)24(25,26)27/h11-14,19,22H,4-5,7,9-10,15-18H2,1-3H3
InChIKeyPWAASSOIFDCPLO-UHFFFAOYSA-N
XLogP6.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.60
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[ethyl(propyl)amino]but-1-ynyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-[4-[4-[ethyl(propyl)amino]but-1-ynyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenecarbothioamide (CID 10160342) is N-[4-[4-[ethyl(propyl)amino]but-1-ynyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-[4-[4-[ethyl(propyl)amino]but-1-ynyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-[4-[4-[ethyl(propyl)amino]but-1-ynyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenecarbothioamide is CCCN(CC)CCC#CC1CCC(N(C)C(=S)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[4-[4-[ethyl(propyl)amino]but-1-ynyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is PWAASSOIFDCPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N2S/c1-4-17-29(5-2)18-7-6-8-19-9-15-22(16-10-19)28(3)23(30)20-11-13-21(14-12-20)24(25,26)27/h11-14,19,22H,4-5,7,9-10,15-18H2,1-3H3.
What are the key properties of N-[4-[4-[ethyl(propyl)amino]but-1-ynyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenecarbothioamide?
N-[4-[4-[ethyl(propyl)amino]but-1-ynyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 438.60 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[ethyl(propyl)amino]but-1-ynyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 10160342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).