1-(4-iodophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea

C12H12IN5OS — CID 155533878

IUPAC1-(4-iodophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea
SMILESC=CCNc1nc(NC(=O)Nc2ccc(I)cc2)ns1
InChIInChI=1S/C12H12IN5OS/c1-2-7-14-12-17-10(18-20-12)16-11(19)15-9-5-3-8(13)4-6-9/h2-6H,1,7H2,(H3,14,15,16,17,18,19)
InChIKeyJKILPXHHFRIZLK-UHFFFAOYSA-N
MW401.23 g/mol
LogP3.38
Rot. Bonds5

About 1-(4-iodophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea

1-(4-iodophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea (PubChem CID 155533878) has the molecular formula C12H12IN5OS and a molecular weight of 401.23 g/mol. Its IUPAC name is 1-(4-iodophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea.

Molecular Properties

Compound Name1-(4-iodophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea
PubChem CID155533878
Molecular FormulaC12H12IN5OS
Molecular Weight401.23 g/mol
Exact Mass400.98
IUPAC Name1-(4-iodophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea
SMILESC=CCNc1nc(NC(=O)Nc2ccc(I)cc2)ns1
InChIInChI=1S/C12H12IN5OS/c1-2-7-14-12-17-10(18-20-12)16-11(19)15-9-5-3-8(13)4-6-9/h2-6H,1,7H2,(H3,14,15,16,17,18,19)
InChIKeyJKILPXHHFRIZLK-UHFFFAOYSA-N
XLogP3.38
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.23
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Ethylsulfanyl-[1,2,4]thiadiazol-5-yl)-3-(3-fluoro-phenyl)-urea
CID 3765921
1-(4-Iodophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 155521343
1-(4-Iodophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 155523616
1-(4-Chlorophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea
CID 155537842
1-(4-Bromophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea
CID 155556852
1-(3-Ethylsulfanyl-[1,2,4]thiadiazol-5-yl)-3-(2-fluoro-phenyl)-urea
CID 3765920
N-[3-(methylthio)-1,2,4-thiadiazol-5-yl]-N'-phenylurea
CID 1235107
N-(4-Fluorophenyl)-N'-(3-(2-propen-1-ylthio)-1,2,4-thiadiazol-5-yl)urea
CID 3671778
1-(2,4-Difluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 3671791
3-Amino-5-phenylamino-1,2,4-thiadiazole
CID 2756527
1-(4-Iodophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea
CID 155531659
1-(4-Iodophenyl)-3-(5-prop-2-enylsulfanyl-1,2,4-thiadiazol-3-yl)thiourea
CID 155562470

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea?
The IUPAC name of 1-(4-iodophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea (CID 155533878) is 1-(4-iodophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea.
What is the SMILES notation for 1-(4-iodophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea?
The canonical SMILES for 1-(4-iodophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea is C=CCNc1nc(NC(=O)Nc2ccc(I)cc2)ns1.
What is the InChIKey of 1-(4-iodophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea?
The InChIKey is JKILPXHHFRIZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN5OS/c1-2-7-14-12-17-10(18-20-12)16-11(19)15-9-5-3-8(13)4-6-9/h2-6H,1,7H2,(H3,14,15,16,17,18,19).
What are the key properties of 1-(4-iodophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea?
1-(4-iodophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea has a molecular weight of 401.23 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea is sourced from PubChem (CID 155533878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).