1-(2,6-dichloroanilino)-3-(2-hydroxyethyl)thiourea

C9H11Cl2N3OS — CID 154126507

IUPAC1-(2,6-dichloroanilino)-3-(2-hydroxyethyl)thiourea
SMILESOCCNC(=S)NNc1c(Cl)cccc1Cl
InChIInChI=1S/C9H11Cl2N3OS/c10-6-2-1-3-7(11)8(6)13-14-9(16)12-4-5-15/h1-3,13,15H,4-5H2,(H2,12,14,16)
InChIKeyJVAUIWWGNRYJQY-UHFFFAOYSA-N
MW280.18 g/mol
LogP1.78
Rot. Bonds4

About 1-(2,6-dichloroanilino)-3-(2-hydroxyethyl)thiourea

1-(2,6-dichloroanilino)-3-(2-hydroxyethyl)thiourea (PubChem CID 154126507) has the molecular formula C9H11Cl2N3OS and a molecular weight of 280.18 g/mol. Its IUPAC name is 1-(2,6-dichloroanilino)-3-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-(2,6-dichloroanilino)-3-(2-hydroxyethyl)thiourea
PubChem CID154126507
Molecular FormulaC9H11Cl2N3OS
Molecular Weight280.18 g/mol
Exact Mass279.00
IUPAC Name1-(2,6-dichloroanilino)-3-(2-hydroxyethyl)thiourea
SMILESOCCNC(=S)NNc1c(Cl)cccc1Cl
InChIInChI=1S/C9H11Cl2N3OS/c10-6-2-1-3-7(11)8(6)13-14-9(16)12-4-5-15/h1-3,13,15H,4-5H2,(H2,12,14,16)
InChIKeyJVAUIWWGNRYJQY-UHFFFAOYSA-N
XLogP1.78
TPSA56.32 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.18
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloroanilino)-3-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-(2,6-dichloroanilino)-3-(2-hydroxyethyl)thiourea (CID 154126507) is 1-(2,6-dichloroanilino)-3-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-(2,6-dichloroanilino)-3-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-(2,6-dichloroanilino)-3-(2-hydroxyethyl)thiourea is OCCNC(=S)NNc1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichloroanilino)-3-(2-hydroxyethyl)thiourea?
The InChIKey is JVAUIWWGNRYJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2N3OS/c10-6-2-1-3-7(11)8(6)13-14-9(16)12-4-5-15/h1-3,13,15H,4-5H2,(H2,12,14,16).
What are the key properties of 1-(2,6-dichloroanilino)-3-(2-hydroxyethyl)thiourea?
1-(2,6-dichloroanilino)-3-(2-hydroxyethyl)thiourea has a molecular weight of 280.18 g/mol, XLogP of 1.78, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloroanilino)-3-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 154126507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).