3-(3,5-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea

C18H22F2N4S — CID 3414359

IUPAC3-(3,5-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea
SMILESCC(c1ccncc1)N(CCN(C)C)C(=S)Nc1cc(F)cc(F)c1
InChIInChI=1S/C18H22F2N4S/c1-13(14-4-6-21-7-5-14)24(9-8-23(2)3)18(25)22-17-11-15(19)10-16(20)12-17/h4-7,10-13H,8-9H2,1-3H3,(H,22,25)
InChIKeyLMALNQRCTKSAKE-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.68
Rot. Bonds6

About 3-(3,5-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea

3-(3,5-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea (PubChem CID 3414359) has the molecular formula C18H22F2N4S and a molecular weight of 364.47 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea
PubChem CID3414359
Molecular FormulaC18H22F2N4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name3-(3,5-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea
SMILESCC(c1ccncc1)N(CCN(C)C)C(=S)Nc1cc(F)cc(F)c1
InChIInChI=1S/C18H22F2N4S/c1-13(14-4-6-21-7-5-14)24(9-8-23(2)3)18(25)22-17-11-15(19)10-16(20)12-17/h4-7,10-13H,8-9H2,1-3H3,(H,22,25)
InChIKeyLMALNQRCTKSAKE-UHFFFAOYSA-N
XLogP3.68
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.68
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 3-(3,5-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea?
The IUPAC name of 3-(3,5-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea (CID 3414359) is 3-(3,5-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea.
What is the SMILES notation for 3-(3,5-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea?
The canonical SMILES for 3-(3,5-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea is CC(c1ccncc1)N(CCN(C)C)C(=S)Nc1cc(F)cc(F)c1.
What is the InChIKey of 3-(3,5-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea?
The InChIKey is LMALNQRCTKSAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4S/c1-13(14-4-6-21-7-5-14)24(9-8-23(2)3)18(25)22-17-11-15(19)10-16(20)12-17/h4-7,10-13H,8-9H2,1-3H3,(H,22,25).
What are the key properties of 3-(3,5-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea?
3-(3,5-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea has a molecular weight of 364.47 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea is sourced from PubChem (CID 3414359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).