1-(2,5-dimethoxyphenyl)-3-[(3-iodophenyl)methyl]thiourea

C16H17IN2O2S — CID 3436270

IUPAC1-(2,5-dimethoxyphenyl)-3-[(3-iodophenyl)methyl]thiourea
SMILESCOc1ccc(OC)c(NC(=S)NCc2cccc(I)c2)c1
InChIInChI=1S/C16H17IN2O2S/c1-20-13-6-7-15(21-2)14(9-13)19-16(22)18-10-11-4-3-5-12(17)8-11/h3-9H,10H2,1-2H3,(H2,18,19,22)
InChIKeyQSWHZAJFINJKJW-UHFFFAOYSA-N
MW428.30 g/mol
LogP3.80
Rot. Bonds5

About 1-(2,5-dimethoxyphenyl)-3-[(3-iodophenyl)methyl]thiourea

1-(2,5-dimethoxyphenyl)-3-[(3-iodophenyl)methyl]thiourea (PubChem CID 3436270) has the molecular formula C16H17IN2O2S and a molecular weight of 428.30 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-[(3-iodophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-[(3-iodophenyl)methyl]thiourea
PubChem CID3436270
Molecular FormulaC16H17IN2O2S
Molecular Weight428.30 g/mol
Exact Mass428.01
IUPAC Name1-(2,5-dimethoxyphenyl)-3-[(3-iodophenyl)methyl]thiourea
SMILESCOc1ccc(OC)c(NC(=S)NCc2cccc(I)c2)c1
InChIInChI=1S/C16H17IN2O2S/c1-20-13-6-7-15(21-2)14(9-13)19-16(22)18-10-11-4-3-5-12(17)8-11/h3-9H,10H2,1-2H3,(H2,18,19,22)
InChIKeyQSWHZAJFINJKJW-UHFFFAOYSA-N
XLogP3.80
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethoxyphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
CID 1324283
1-(cyclopropylmethyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 3840161
1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
1-(2-methoxy-5-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea
CID 3865117
1-(3-chloro-2-methylphenyl)-3-[(3-iodophenyl)methyl]thiourea
CID 4503880
1-(2,4-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 763140
1-amino-3-[(3-methoxyphenyl)methyl]thiourea
CID 58338480
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3659335
1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 17297940
1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea
CID 19655598
1-(2,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea
CID 19648706
methyl N-[(2,5-dimethoxyphenyl)carbamothioylamino]carbamate
CID 970721

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[(3-iodophenyl)methyl]thiourea?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[(3-iodophenyl)methyl]thiourea (CID 3436270) is 1-(2,5-dimethoxyphenyl)-3-[(3-iodophenyl)methyl]thiourea.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-[(3-iodophenyl)methyl]thiourea?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-[(3-iodophenyl)methyl]thiourea is COc1ccc(OC)c(NC(=S)NCc2cccc(I)c2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-[(3-iodophenyl)methyl]thiourea?
The InChIKey is QSWHZAJFINJKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN2O2S/c1-20-13-6-7-15(21-2)14(9-13)19-16(22)18-10-11-4-3-5-12(17)8-11/h3-9H,10H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-[(3-iodophenyl)methyl]thiourea?
1-(2,5-dimethoxyphenyl)-3-[(3-iodophenyl)methyl]thiourea has a molecular weight of 428.30 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-[(3-iodophenyl)methyl]thiourea is sourced from PubChem (CID 3436270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).