1-(4-iodo-3-methylphenyl)-3-(3-methoxyphenyl)thiourea

C15H15IN2OS — CID 23793872

IUPAC1-(4-iodo-3-methylphenyl)-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)Nc2ccc(I)c(C)c2)c1
InChIInChI=1S/C15H15IN2OS/c1-10-8-12(6-7-14(10)16)18-15(20)17-11-4-3-5-13(9-11)19-2/h3-9H,1-2H3,(H2,17,18,20)
InChIKeyUZXOTPMUWKTRGL-UHFFFAOYSA-N
MW398.27 g/mol
LogP4.42
Rot. Bonds3

About 1-(4-iodo-3-methylphenyl)-3-(3-methoxyphenyl)thiourea

1-(4-iodo-3-methylphenyl)-3-(3-methoxyphenyl)thiourea (PubChem CID 23793872) has the molecular formula C15H15IN2OS and a molecular weight of 398.27 g/mol. Its IUPAC name is 1-(4-iodo-3-methylphenyl)-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(4-iodo-3-methylphenyl)-3-(3-methoxyphenyl)thiourea
PubChem CID23793872
Molecular FormulaC15H15IN2OS
Molecular Weight398.27 g/mol
Exact Mass397.99
IUPAC Name1-(4-iodo-3-methylphenyl)-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)Nc2ccc(I)c(C)c2)c1
InChIInChI=1S/C15H15IN2OS/c1-10-8-12(6-7-14(10)16)18-15(20)17-11-4-3-5-13(9-11)19-2/h3-9H,1-2H3,(H2,17,18,20)
InChIKeyUZXOTPMUWKTRGL-UHFFFAOYSA-N
XLogP4.42
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
1-(2,6-dimethylphenyl)-3-(4-iodo-3-methylphenyl)thiourea
CID 23959784
1-(3-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 1288991
1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea
CID 976494
1-(3-iodophenyl)-3-(4-methoxyphenyl)thiourea
CID 139202532
1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488765
1-(4-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)thiourea
CID 19687608
1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 976911
ethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 976671
1-(3-methoxyphenyl)-3-(4-methyl-2-pyridinyl)thiourea
CID 5249645
1-(3,5-dimethoxyphenyl)-3-(4-fluoro-3-methylphenyl)thiourea
CID 53365022
ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodo-3-methylphenyl)-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-(4-iodo-3-methylphenyl)-3-(3-methoxyphenyl)thiourea (CID 23793872) is 1-(4-iodo-3-methylphenyl)-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(4-iodo-3-methylphenyl)-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-(4-iodo-3-methylphenyl)-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)Nc2ccc(I)c(C)c2)c1.
What is the InChIKey of 1-(4-iodo-3-methylphenyl)-3-(3-methoxyphenyl)thiourea?
The InChIKey is UZXOTPMUWKTRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2OS/c1-10-8-12(6-7-14(10)16)18-15(20)17-11-4-3-5-13(9-11)19-2/h3-9H,1-2H3,(H2,17,18,20).
What are the key properties of 1-(4-iodo-3-methylphenyl)-3-(3-methoxyphenyl)thiourea?
1-(4-iodo-3-methylphenyl)-3-(3-methoxyphenyl)thiourea has a molecular weight of 398.27 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodo-3-methylphenyl)-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 23793872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).