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

C19H26N4OS — CID 3387571

IUPAC1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(1-pyridin-3-ylethyl)thiourea
SMILESCOc1cccc(NC(=S)N(CCN(C)C)C(C)c2cccnc2)c1
InChIInChI=1S/C19H26N4OS/c1-15(16-7-6-10-20-14-16)23(12-11-22(2)3)19(25)21-17-8-5-9-18(13-17)24-4/h5-10,13-15H,11-12H2,1-4H3,(H,21,25)
InChIKeyFCLYUKOBTSMWJL-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.41
Rot. Bonds7

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

1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(1-pyridin-3-ylethyl)thiourea (PubChem CID 3387571) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(1-pyridin-3-ylethyl)thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(1-pyridin-3-ylethyl)thiourea
PubChem CID3387571
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(1-pyridin-3-ylethyl)thiourea
SMILESCOc1cccc(NC(=S)N(CCN(C)C)C(C)c2cccnc2)c1
InChIInChI=1S/C19H26N4OS/c1-15(16-7-6-10-20-14-16)23(12-11-22(2)3)19(25)21-17-8-5-9-18(13-17)24-4/h5-10,13-15H,11-12H2,1-4H3,(H,21,25)
InChIKeyFCLYUKOBTSMWJL-UHFFFAOYSA-N
XLogP3.41
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-3-(3-methoxyphenyl)-1-(1-pyridin-3-ylethyl)thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(1-pyridin-3-ylethyl)thiourea (CID 3387571) is 1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(1-pyridin-3-ylethyl)thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(1-pyridin-3-ylethyl)thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(1-pyridin-3-ylethyl)thiourea is COc1cccc(NC(=S)N(CCN(C)C)C(C)c2cccnc2)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(1-pyridin-3-ylethyl)thiourea?
The InChIKey is FCLYUKOBTSMWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-15(16-7-6-10-20-14-16)23(12-11-22(2)3)19(25)21-17-8-5-9-18(13-17)24-4/h5-10,13-15H,11-12H2,1-4H3,(H,21,25).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(1-pyridin-3-ylethyl)thiourea?
1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(1-pyridin-3-ylethyl)thiourea has a molecular weight of 358.51 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(1-pyridin-3-ylethyl)thiourea is sourced from PubChem (CID 3387571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).