1-(3-chlorophenyl)-3-(2,2-dimethoxyethyl)thiourea

C11H15ClN2O2S — CID 881612

IUPAC1-(3-chlorophenyl)-3-(2,2-dimethoxyethyl)thiourea
SMILESCOC(CNC(=S)Nc1cccc(Cl)c1)OC
InChIInChI=1S/C11H15ClN2O2S/c1-15-10(16-2)7-13-11(17)14-9-5-3-4-8(12)6-9/h3-6,10H,7H2,1-2H3,(H2,13,14,17)
InChIKeyZQWURQPEAJNLTD-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.25
Rot. Bonds5

About 1-(3-chlorophenyl)-3-(2,2-dimethoxyethyl)thiourea

1-(3-chlorophenyl)-3-(2,2-dimethoxyethyl)thiourea (PubChem CID 881612) has the molecular formula C11H15ClN2O2S and a molecular weight of 274.77 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(2,2-dimethoxyethyl)thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(2,2-dimethoxyethyl)thiourea
PubChem CID881612
Molecular FormulaC11H15ClN2O2S
Molecular Weight274.77 g/mol
Exact Mass274.05
IUPAC Name1-(3-chlorophenyl)-3-(2,2-dimethoxyethyl)thiourea
SMILESCOC(CNC(=S)Nc1cccc(Cl)c1)OC
InChIInChI=1S/C11H15ClN2O2S/c1-15-10(16-2)7-13-11(17)14-9-5-3-4-8(12)6-9/h3-6,10H,7H2,1-2H3,(H2,13,14,17)
InChIKeyZQWURQPEAJNLTD-UHFFFAOYSA-N
XLogP2.25
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dichlorophenyl)-3-(2,2-dimethoxyethyl)thiourea
CID 3862912
N'-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)oxamide
CID 7292715
1-(2,2-dimethoxyethyl)-3-phenylthiourea
CID 1474302
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
1-(2,2-dimethoxyethyl)-3-(4-methylphenyl)thiourea
CID 881834
N-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide
CID 3872004
1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea
CID 102342442
1-carbamothioyl-3-(3-chlorophenyl)thiourea
CID 12932383
1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea
CID 3859229
methyl N-(3-chlorophenyl)carbamate
CID 16529
1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)thiourea
CID 19677525
1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea
CID 5017956

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(2,2-dimethoxyethyl)thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-(2,2-dimethoxyethyl)thiourea (CID 881612) is 1-(3-chlorophenyl)-3-(2,2-dimethoxyethyl)thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(2,2-dimethoxyethyl)thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(2,2-dimethoxyethyl)thiourea is COC(CNC(=S)Nc1cccc(Cl)c1)OC.
What is the InChIKey of 1-(3-chlorophenyl)-3-(2,2-dimethoxyethyl)thiourea?
The InChIKey is ZQWURQPEAJNLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S/c1-15-10(16-2)7-13-11(17)14-9-5-3-4-8(12)6-9/h3-6,10H,7H2,1-2H3,(H2,13,14,17).
What are the key properties of 1-(3-chlorophenyl)-3-(2,2-dimethoxyethyl)thiourea?
1-(3-chlorophenyl)-3-(2,2-dimethoxyethyl)thiourea has a molecular weight of 274.77 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(2,2-dimethoxyethyl)thiourea is sourced from PubChem (CID 881612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).