3-(3,4-dichlorophenyl)-1,1-diethylthiourea

C11H14Cl2N2S — CID 886089

IUPAC3-(3,4-dichlorophenyl)-1,1-diethylthiourea
SMILESCCN(CC)C(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H14Cl2N2S/c1-3-15(4-2)11(16)14-8-5-6-9(12)10(13)7-8/h5-7H,3-4H2,1-2H3,(H,14,16)
InChIKeyAXRHDBNQNFDTGP-UHFFFAOYSA-N
MW277.22 g/mol
LogP4.03
Rot. Bonds3

About 3-(3,4-dichlorophenyl)-1,1-diethylthiourea

3-(3,4-dichlorophenyl)-1,1-diethylthiourea (PubChem CID 886089) has the molecular formula C11H14Cl2N2S and a molecular weight of 277.22 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1,1-diethylthiourea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1,1-diethylthiourea
PubChem CID886089
Molecular FormulaC11H14Cl2N2S
Molecular Weight277.22 g/mol
Exact Mass276.03
IUPAC Name3-(3,4-dichlorophenyl)-1,1-diethylthiourea
SMILESCCN(CC)C(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H14Cl2N2S/c1-3-15(4-2)11(16)14-8-5-6-9(12)10(13)7-8/h5-7H,3-4H2,1-2H3,(H,14,16)
InChIKeyAXRHDBNQNFDTGP-UHFFFAOYSA-N
XLogP4.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(3,4-dichlorophenyl)-1,1-diethylthiourea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1,1-diethylthiourea (CID 886089) is 3-(3,4-dichlorophenyl)-1,1-diethylthiourea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1,1-diethylthiourea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1,1-diethylthiourea is CCN(CC)C(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1,1-diethylthiourea?
The InChIKey is AXRHDBNQNFDTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N2S/c1-3-15(4-2)11(16)14-8-5-6-9(12)10(13)7-8/h5-7H,3-4H2,1-2H3,(H,14,16).
What are the key properties of 3-(3,4-dichlorophenyl)-1,1-diethylthiourea?
3-(3,4-dichlorophenyl)-1,1-diethylthiourea has a molecular weight of 277.22 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1,1-diethylthiourea is sourced from PubChem (CID 886089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).