1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-(1-pyridin-3-ylethyl)thiourea

C19H26N4S — CID 3258476

IUPAC1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-(1-pyridin-3-ylethyl)thiourea
SMILESCc1ccc(NC(=S)N(CCN(C)C)C(C)c2cccnc2)cc1
InChIInChI=1S/C19H26N4S/c1-15-7-9-18(10-8-15)21-19(24)23(13-12-22(3)4)16(2)17-6-5-11-20-14-17/h5-11,14,16H,12-13H2,1-4H3,(H,21,24)
InChIKeyRVARWBRIQJHLHT-UHFFFAOYSA-N
MW342.51 g/mol
LogP3.71
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-(1-pyridin-3-ylethyl)thiourea

1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-(1-pyridin-3-ylethyl)thiourea (PubChem CID 3258476) has the molecular formula C19H26N4S and a molecular weight of 342.51 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-(1-pyridin-3-ylethyl)thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-(1-pyridin-3-ylethyl)thiourea
PubChem CID3258476
Molecular FormulaC19H26N4S
Molecular Weight342.51 g/mol
Exact Mass342.19
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-(1-pyridin-3-ylethyl)thiourea
SMILESCc1ccc(NC(=S)N(CCN(C)C)C(C)c2cccnc2)cc1
InChIInChI=1S/C19H26N4S/c1-15-7-9-18(10-8-15)21-19(24)23(13-12-22(3)4)16(2)17-6-5-11-20-14-17/h5-11,14,16H,12-13H2,1-4H3,(H,21,24)
InChIKeyRVARWBRIQJHLHT-UHFFFAOYSA-N
XLogP3.71
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.71
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]-3-(4-methylphenyl)-1-(1-pyridin-3-ylethyl)thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-(1-pyridin-3-ylethyl)thiourea (CID 3258476) is 1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-(1-pyridin-3-ylethyl)thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-(1-pyridin-3-ylethyl)thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-(1-pyridin-3-ylethyl)thiourea is Cc1ccc(NC(=S)N(CCN(C)C)C(C)c2cccnc2)cc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-(1-pyridin-3-ylethyl)thiourea?
The InChIKey is RVARWBRIQJHLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4S/c1-15-7-9-18(10-8-15)21-19(24)23(13-12-22(3)4)16(2)17-6-5-11-20-14-17/h5-11,14,16H,12-13H2,1-4H3,(H,21,24).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-(1-pyridin-3-ylethyl)thiourea?
1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-(1-pyridin-3-ylethyl)thiourea has a molecular weight of 342.51 g/mol, XLogP of 3.71, 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]-3-(4-methylphenyl)-1-(1-pyridin-3-ylethyl)thiourea is sourced from PubChem (CID 3258476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).