1-(3-iodophenyl)-3-(4-methoxyphenyl)thiourea

C28H26I2N4O2S2 — CID 139202532

IUPAC1-(3-iodophenyl)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2cccc(I)c2)cc1.COc1ccc(NC(=S)Nc2cccc(I)c2)cc1
InChIInChI=1S/2C14H13IN2OS/c2*1-18-13-7-5-11(6-8-13)16-14(19)17-12-4-2-3-10(15)9-12/h2*2-9H,1H3,(H2,16,17,19)
InChIKeyYPKQRKNDHJYQTH-UHFFFAOYSA-N
MW768.48 g/mol
LogP8.22
Rot. Bonds6

About 1-(3-iodophenyl)-3-(4-methoxyphenyl)thiourea

1-(3-iodophenyl)-3-(4-methoxyphenyl)thiourea (PubChem CID 139202532) has the molecular formula C28H26I2N4O2S2 and a molecular weight of 768.48 g/mol. Its IUPAC name is 1-(3-iodophenyl)-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(3-iodophenyl)-3-(4-methoxyphenyl)thiourea
PubChem CID139202532
Molecular FormulaC28H26I2N4O2S2
Molecular Weight768.48 g/mol
Exact Mass767.96
IUPAC Name1-(3-iodophenyl)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2cccc(I)c2)cc1.COc1ccc(NC(=S)Nc2cccc(I)c2)cc1
InChIInChI=1S/2C14H13IN2OS/c2*1-18-13-7-5-11(6-8-13)16-14(19)17-12-4-2-3-10(15)9-12/h2*2-9H,1H3,(H2,16,17,19)
InChIKeyYPKQRKNDHJYQTH-UHFFFAOYSA-N
XLogP8.22
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.48
LogP ≤ 58.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)-3-pyridin-4-ylthiourea
CID 12969522
1-(3-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 1288991
1-(4-iodo-3-methylphenyl)-3-(3-methoxyphenyl)thiourea
CID 23793872
1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea
CID 976494
N-(3-iodophenyl)-3-(4-methoxyphenyl)propanamide
CID 7688847
1-(4-methoxyanilino)-3-phenylthiourea
CID 14147208
ethyl N-[(3-iodophenyl)carbamothioyl]carbamate
CID 86625894
N-benzyl-3-[(4-methoxyphenyl)carbamothioylamino]benzamide
CID 17262330
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322
[2-(3-iodoanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 23796368
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 6898031

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodophenyl)-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-(3-iodophenyl)-3-(4-methoxyphenyl)thiourea (CID 139202532) is 1-(3-iodophenyl)-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(3-iodophenyl)-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-(3-iodophenyl)-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)Nc2cccc(I)c2)cc1.COc1ccc(NC(=S)Nc2cccc(I)c2)cc1.
What is the InChIKey of 1-(3-iodophenyl)-3-(4-methoxyphenyl)thiourea?
The InChIKey is YPKQRKNDHJYQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H13IN2OS/c2*1-18-13-7-5-11(6-8-13)16-14(19)17-12-4-2-3-10(15)9-12/h2*2-9H,1H3,(H2,16,17,19).
What are the key properties of 1-(3-iodophenyl)-3-(4-methoxyphenyl)thiourea?
1-(3-iodophenyl)-3-(4-methoxyphenyl)thiourea has a molecular weight of 768.48 g/mol, XLogP of 8.22, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodophenyl)-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 139202532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).