1-(3,5-dichlorophenyl)-3-(2,2-dimethoxyethyl)thiourea

C11H14Cl2N2O2S — CID 3862912

IUPAC1-(3,5-dichlorophenyl)-3-(2,2-dimethoxyethyl)thiourea
SMILESCOC(CNC(=S)Nc1cc(Cl)cc(Cl)c1)OC
InChIInChI=1S/C11H14Cl2N2O2S/c1-16-10(17-2)6-14-11(18)15-9-4-7(12)3-8(13)5-9/h3-5,10H,6H2,1-2H3,(H2,14,15,18)
InChIKeyQPPRNFZWJWRDSI-UHFFFAOYSA-N
MW309.22 g/mol
LogP2.90
Rot. Bonds5

About 1-(3,5-dichlorophenyl)-3-(2,2-dimethoxyethyl)thiourea

1-(3,5-dichlorophenyl)-3-(2,2-dimethoxyethyl)thiourea (PubChem CID 3862912) has the molecular formula C11H14Cl2N2O2S and a molecular weight of 309.22 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-(2,2-dimethoxyethyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-(2,2-dimethoxyethyl)thiourea
PubChem CID3862912
Molecular FormulaC11H14Cl2N2O2S
Molecular Weight309.22 g/mol
Exact Mass308.02
IUPAC Name1-(3,5-dichlorophenyl)-3-(2,2-dimethoxyethyl)thiourea
SMILESCOC(CNC(=S)Nc1cc(Cl)cc(Cl)c1)OC
InChIInChI=1S/C11H14Cl2N2O2S/c1-16-10(17-2)6-14-11(18)15-9-4-7(12)3-8(13)5-9/h3-5,10H,6H2,1-2H3,(H2,14,15,18)
InChIKeyQPPRNFZWJWRDSI-UHFFFAOYSA-N
XLogP2.90
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 52.90
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'}

Analyze 1-(3,5-dichlorophenyl)-3-(2,2-dimethoxyethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chlorophenyl)-3-(2,2-dimethoxyethyl)thiourea
CID 881612
N'-(3,5-dichlorophenyl)-N-(2,2-dimethoxyethyl)oxamide
CID 108530034
1-(2,2-dimethoxyethyl)-3-phenylthiourea
CID 1474302
1-(3,5-dichlorophenyl)-3-(2-methoxyethyl)thiourea
CID 8658308
1-(2,2-dimethoxyethyl)-3-(4-methylphenyl)thiourea
CID 881834
1-(3-chloro-5-fluorophenyl)-3-(2-methylpropyl)thiourea
CID 103773082
1-(3,5-dichlorophenyl)-3-pentylthiourea
CID 3716140
methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate
CID 8658320
N'-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)oxamide
CID 7292715
1-(3,5-dichlorophenyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea
CID 55685131
1-(3,5-dichlorophenyl)-3-[3-[(3,5-dichlorophenyl)methoxy]-4-methoxyphenyl]thiourea
CID 10228881
1-(3,5-dichlorophenyl)-3-(6-methylheptan-2-yl)thiourea
CID 19652400

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-(2,2-dimethoxyethyl)thiourea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-(2,2-dimethoxyethyl)thiourea (CID 3862912) is 1-(3,5-dichlorophenyl)-3-(2,2-dimethoxyethyl)thiourea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-(2,2-dimethoxyethyl)thiourea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-(2,2-dimethoxyethyl)thiourea is COC(CNC(=S)Nc1cc(Cl)cc(Cl)c1)OC.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-(2,2-dimethoxyethyl)thiourea?
The InChIKey is QPPRNFZWJWRDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N2O2S/c1-16-10(17-2)6-14-11(18)15-9-4-7(12)3-8(13)5-9/h3-5,10H,6H2,1-2H3,(H2,14,15,18).
What are the key properties of 1-(3,5-dichlorophenyl)-3-(2,2-dimethoxyethyl)thiourea?
1-(3,5-dichlorophenyl)-3-(2,2-dimethoxyethyl)thiourea has a molecular weight of 309.22 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-(2,2-dimethoxyethyl)thiourea is sourced from PubChem (CID 3862912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).