1-(2,6-dimethylphenyl)-3-(4-iodo-3-methylphenyl)thiourea

C16H17IN2S — CID 23959784

IUPAC1-(2,6-dimethylphenyl)-3-(4-iodo-3-methylphenyl)thiourea
SMILESCc1cc(NC(=S)Nc2c(C)cccc2C)ccc1I
InChIInChI=1S/C16H17IN2S/c1-10-5-4-6-11(2)15(10)19-16(20)18-13-7-8-14(17)12(3)9-13/h4-9H,1-3H3,(H2,18,19,20)
InChIKeyXLLGJLJGWJFMIO-UHFFFAOYSA-N
MW396.30 g/mol
LogP5.03
Rot. Bonds2

About 1-(2,6-dimethylphenyl)-3-(4-iodo-3-methylphenyl)thiourea

1-(2,6-dimethylphenyl)-3-(4-iodo-3-methylphenyl)thiourea (PubChem CID 23959784) has the molecular formula C16H17IN2S and a molecular weight of 396.30 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-(4-iodo-3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-(4-iodo-3-methylphenyl)thiourea
PubChem CID23959784
Molecular FormulaC16H17IN2S
Molecular Weight396.30 g/mol
Exact Mass396.02
IUPAC Name1-(2,6-dimethylphenyl)-3-(4-iodo-3-methylphenyl)thiourea
SMILESCc1cc(NC(=S)Nc2c(C)cccc2C)ccc1I
InChIInChI=1S/C16H17IN2S/c1-10-5-4-6-11(2)15(10)19-16(20)18-13-7-8-14(17)12(3)9-13/h4-9H,1-3H3,(H2,18,19,20)
InChIKeyXLLGJLJGWJFMIO-UHFFFAOYSA-N
XLogP5.03
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.30
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(2,6-dimethylphenyl)-3-(4-iodo-3-methylphenyl)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-(4-iodo-3-methylphenyl)-3-(3-methoxyphenyl)thiourea
CID 23793872
1-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 9234877
1-(4-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 3652631
1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 699953
1-(3-chloro-4-methoxyphenyl)-3-(2,6-dimethylphenyl)thiourea
CID 42993028
1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
1-(4-fluoro-3-methylphenyl)-3-(4-iodophenyl)thiourea
CID 53365050
1,3-bis(4-fluoro-3-methylphenyl)thiourea
CID 53365062
3-chloro-N-(4-iodo-3-methylphenyl)benzamide
CID 1340030
1-(2,6-dimethylphenyl)-3-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]thiourea
CID 7930509
1-(4-fluorophenyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 3624960
1-(4-ethoxyphenyl)-3-(2-methyl-6-propan-2-ylphenyl)thiourea
CID 17264833

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-(4-iodo-3-methylphenyl)thiourea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-(4-iodo-3-methylphenyl)thiourea (CID 23959784) is 1-(2,6-dimethylphenyl)-3-(4-iodo-3-methylphenyl)thiourea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-(4-iodo-3-methylphenyl)thiourea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-(4-iodo-3-methylphenyl)thiourea is Cc1cc(NC(=S)Nc2c(C)cccc2C)ccc1I.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-(4-iodo-3-methylphenyl)thiourea?
The InChIKey is XLLGJLJGWJFMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN2S/c1-10-5-4-6-11(2)15(10)19-16(20)18-13-7-8-14(17)12(3)9-13/h4-9H,1-3H3,(H2,18,19,20).
What are the key properties of 1-(2,6-dimethylphenyl)-3-(4-iodo-3-methylphenyl)thiourea?
1-(2,6-dimethylphenyl)-3-(4-iodo-3-methylphenyl)thiourea has a molecular weight of 396.30 g/mol, XLogP of 5.03, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-(4-iodo-3-methylphenyl)thiourea is sourced from PubChem (CID 23959784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).