3-(2-chlorophenyl)-1,1-bis(2-methoxyethyl)thiourea

C13H19ClN2O2S — CID 2327062

IUPAC3-(2-chlorophenyl)-1,1-bis(2-methoxyethyl)thiourea
SMILESCOCCN(CCOC)C(=S)Nc1ccccc1Cl
InChIInChI=1S/C13H19ClN2O2S/c1-17-9-7-16(8-10-18-2)13(19)15-12-6-4-3-5-11(12)14/h3-6H,7-10H2,1-2H3,(H,15,19)
InChIKeyCEGSPFSQXNTJRF-UHFFFAOYSA-N
MW302.83 g/mol
LogP2.63
Rot. Bonds7

About 3-(2-chlorophenyl)-1,1-bis(2-methoxyethyl)thiourea

3-(2-chlorophenyl)-1,1-bis(2-methoxyethyl)thiourea (PubChem CID 2327062) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1,1-bis(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1,1-bis(2-methoxyethyl)thiourea
PubChem CID2327062
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name3-(2-chlorophenyl)-1,1-bis(2-methoxyethyl)thiourea
SMILESCOCCN(CCOC)C(=S)Nc1ccccc1Cl
InChIInChI=1S/C13H19ClN2O2S/c1-17-9-7-16(8-10-18-2)13(19)15-12-6-4-3-5-11(12)14/h3-6H,7-10H2,1-2H3,(H,15,19)
InChIKeyCEGSPFSQXNTJRF-UHFFFAOYSA-N
XLogP2.63
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 52.63
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 3-(2-chlorophenyl)-1,1-bis(2-methoxyethyl)thiourea?
The IUPAC name of 3-(2-chlorophenyl)-1,1-bis(2-methoxyethyl)thiourea (CID 2327062) is 3-(2-chlorophenyl)-1,1-bis(2-methoxyethyl)thiourea.
What is the SMILES notation for 3-(2-chlorophenyl)-1,1-bis(2-methoxyethyl)thiourea?
The canonical SMILES for 3-(2-chlorophenyl)-1,1-bis(2-methoxyethyl)thiourea is COCCN(CCOC)C(=S)Nc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-1,1-bis(2-methoxyethyl)thiourea?
The InChIKey is CEGSPFSQXNTJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-17-9-7-16(8-10-18-2)13(19)15-12-6-4-3-5-11(12)14/h3-6H,7-10H2,1-2H3,(H,15,19).
What are the key properties of 3-(2-chlorophenyl)-1,1-bis(2-methoxyethyl)thiourea?
3-(2-chlorophenyl)-1,1-bis(2-methoxyethyl)thiourea has a molecular weight of 302.83 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1,1-bis(2-methoxyethyl)thiourea is sourced from PubChem (CID 2327062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).