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

C12H19N3OS — CID 895655

IUPAC1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NCCN(C)C
InChIInChI=1S/C12H19N3OS/c1-15(2)9-8-13-12(17)14-10-6-4-5-7-11(10)16-3/h4-7H,8-9H2,1-3H3,(H2,13,14,17)
InChIKeyWGGARZSAXKSVFS-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.54
Rot. Bonds5

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

1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea (PubChem CID 895655) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea
PubChem CID895655
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NCCN(C)C
InChIInChI=1S/C12H19N3OS/c1-15(2)9-8-13-12(17)14-10-6-4-5-7-11(10)16-3/h4-7H,8-9H2,1-3H3,(H2,13,14,17)
InChIKeyWGGARZSAXKSVFS-UHFFFAOYSA-N
XLogP1.54
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.54
H-Bond Donors ≤ 52
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-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea (CID 895655) is 1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)NCCN(C)C.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea?
The InChIKey is WGGARZSAXKSVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-15(2)9-8-13-12(17)14-10-6-4-5-7-11(10)16-3/h4-7H,8-9H2,1-3H3,(H2,13,14,17).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea?
1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea has a molecular weight of 253.37 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 895655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).