1-[2-(2,4-dichlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea

C12H16Cl2N2OS — CID 2404832

IUPAC1-[2-(2,4-dichlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H16Cl2N2OS/c1-17-7-6-16-12(18)15-5-4-9-2-3-10(13)8-11(9)14/h2-3,8H,4-7H2,1H3,(H2,15,16,18)
InChIKeyQDSFHSAUXCJREJ-UHFFFAOYSA-N
MW307.25 g/mol
LogP2.65
Rot. Bonds6

About 1-[2-(2,4-dichlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea

1-[2-(2,4-dichlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea (PubChem CID 2404832) has the molecular formula C12H16Cl2N2OS and a molecular weight of 307.25 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea
PubChem CID2404832
Molecular FormulaC12H16Cl2N2OS
Molecular Weight307.25 g/mol
Exact Mass306.04
IUPAC Name1-[2-(2,4-dichlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H16Cl2N2OS/c1-17-7-6-16-12(18)15-5-4-9-2-3-10(13)8-11(9)14/h2-3,8H,4-7H2,1H3,(H2,15,16,18)
InChIKeyQDSFHSAUXCJREJ-UHFFFAOYSA-N
XLogP2.65
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea (CID 2404832) is 1-[2-(2,4-dichlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea?
The InChIKey is QDSFHSAUXCJREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2OS/c1-17-7-6-16-12(18)15-5-4-9-2-3-10(13)8-11(9)14/h2-3,8H,4-7H2,1H3,(H2,15,16,18).
What are the key properties of 1-[2-(2,4-dichlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea?
1-[2-(2,4-dichlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 307.25 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 2404832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).