1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea

C19H23F3N4S — CID 3683113

IUPAC1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC(c1cccnc1)N(CCN(C)C)C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H23F3N4S/c1-14(15-6-5-9-23-13-15)26(11-10-25(2)3)18(27)24-17-8-4-7-16(12-17)19(20,21)22/h4-9,12-14H,10-11H2,1-3H3,(H,24,27)
InChIKeyMJKZPYFFTIHZFA-UHFFFAOYSA-N
MW396.48 g/mol
LogP4.42
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea

1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 3683113) has the molecular formula C19H23F3N4S and a molecular weight of 396.48 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID3683113
Molecular FormulaC19H23F3N4S
Molecular Weight396.48 g/mol
Exact Mass396.16
IUPAC Name1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC(c1cccnc1)N(CCN(C)C)C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H23F3N4S/c1-14(15-6-5-9-23-13-15)26(11-10-25(2)3)18(27)24-17-8-4-7-16(12-17)19(20,21)22/h4-9,12-14H,10-11H2,1-3H3,(H,24,27)
InChIKeyMJKZPYFFTIHZFA-UHFFFAOYSA-N
XLogP4.42
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
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 1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 3683113) is 1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea is CC(c1cccnc1)N(CCN(C)C)C(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is MJKZPYFFTIHZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4S/c1-14(15-6-5-9-23-13-15)26(11-10-25(2)3)18(27)24-17-8-4-7-16(12-17)19(20,21)22/h4-9,12-14H,10-11H2,1-3H3,(H,24,27).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 396.48 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 3683113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).