1-(2-hexyldecyl)-3-[[3-[2-(3-methylphenyl)sulfanylethylsulfanyl]-1,2,4-thiadiazol-5-yl]amino]urea

C28H47N5OS3 — CID 20679493

IUPAC1-(2-hexyldecyl)-3-[[3-[2-(3-methylphenyl)sulfanylethylsulfanyl]-1,2,4-thiadiazol-5-yl]amino]urea
SMILESCCCCCCCCC(CCCCCC)CNC(=O)NNc1nc(SCCSc2cccc(C)c2)ns1
InChIInChI=1S/C28H47N5OS3/c1-4-6-8-10-11-13-17-24(16-12-9-7-5-2)22-29-26(34)31-32-27-30-28(33-37-27)36-20-19-35-25-18-14-15-23(3)21-25/h14-15,18,21,24H,4-13,16-17,19-20,22H2,1-3H3,(H2,29,31,34)(H,30,32,33)
InChIKeyKPPLSJVLQWVYMC-UHFFFAOYSA-N
MW565.92 g/mol
LogP8.69
Rot. Bonds21

About 1-(2-hexyldecyl)-3-[[3-[2-(3-methylphenyl)sulfanylethylsulfanyl]-1,2,4-thiadiazol-5-yl]amino]urea

1-(2-hexyldecyl)-3-[[3-[2-(3-methylphenyl)sulfanylethylsulfanyl]-1,2,4-thiadiazol-5-yl]amino]urea (PubChem CID 20679493) has the molecular formula C28H47N5OS3 and a molecular weight of 565.92 g/mol. Its IUPAC name is 1-(2-hexyldecyl)-3-[[3-[2-(3-methylphenyl)sulfanylethylsulfanyl]-1,2,4-thiadiazol-5-yl]amino]urea.

Molecular Properties

Compound Name1-(2-hexyldecyl)-3-[[3-[2-(3-methylphenyl)sulfanylethylsulfanyl]-1,2,4-thiadiazol-5-yl]amino]urea
PubChem CID20679493
Molecular FormulaC28H47N5OS3
Molecular Weight565.92 g/mol
Exact Mass565.29
IUPAC Name1-(2-hexyldecyl)-3-[[3-[2-(3-methylphenyl)sulfanylethylsulfanyl]-1,2,4-thiadiazol-5-yl]amino]urea
SMILESCCCCCCCCC(CCCCCC)CNC(=O)NNc1nc(SCCSc2cccc(C)c2)ns1
InChIInChI=1S/C28H47N5OS3/c1-4-6-8-10-11-13-17-24(16-12-9-7-5-2)22-29-26(34)31-32-27-30-28(33-37-27)36-20-19-35-25-18-14-15-23(3)21-25/h14-15,18,21,24H,4-13,16-17,19-20,22H2,1-3H3,(H2,29,31,34)(H,30,32,33)
InChIKeyKPPLSJVLQWVYMC-UHFFFAOYSA-N
XLogP8.69
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.92
LogP ≤ 58.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hexyldecyl)-3-[[3-[2-(3-methylphenyl)sulfanylethylsulfanyl]-1,2,4-thiadiazol-5-yl]amino]urea?
The IUPAC name of 1-(2-hexyldecyl)-3-[[3-[2-(3-methylphenyl)sulfanylethylsulfanyl]-1,2,4-thiadiazol-5-yl]amino]urea (CID 20679493) is 1-(2-hexyldecyl)-3-[[3-[2-(3-methylphenyl)sulfanylethylsulfanyl]-1,2,4-thiadiazol-5-yl]amino]urea.
What is the SMILES notation for 1-(2-hexyldecyl)-3-[[3-[2-(3-methylphenyl)sulfanylethylsulfanyl]-1,2,4-thiadiazol-5-yl]amino]urea?
The canonical SMILES for 1-(2-hexyldecyl)-3-[[3-[2-(3-methylphenyl)sulfanylethylsulfanyl]-1,2,4-thiadiazol-5-yl]amino]urea is CCCCCCCCC(CCCCCC)CNC(=O)NNc1nc(SCCSc2cccc(C)c2)ns1.
What is the InChIKey of 1-(2-hexyldecyl)-3-[[3-[2-(3-methylphenyl)sulfanylethylsulfanyl]-1,2,4-thiadiazol-5-yl]amino]urea?
The InChIKey is KPPLSJVLQWVYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N5OS3/c1-4-6-8-10-11-13-17-24(16-12-9-7-5-2)22-29-26(34)31-32-27-30-28(33-37-27)36-20-19-35-25-18-14-15-23(3)21-25/h14-15,18,21,24H,4-13,16-17,19-20,22H2,1-3H3,(H2,29,31,34)(H,30,32,33).
What are the key properties of 1-(2-hexyldecyl)-3-[[3-[2-(3-methylphenyl)sulfanylethylsulfanyl]-1,2,4-thiadiazol-5-yl]amino]urea?
1-(2-hexyldecyl)-3-[[3-[2-(3-methylphenyl)sulfanylethylsulfanyl]-1,2,4-thiadiazol-5-yl]amino]urea has a molecular weight of 565.92 g/mol, XLogP of 8.69, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hexyldecyl)-3-[[3-[2-(3-methylphenyl)sulfanylethylsulfanyl]-1,2,4-thiadiazol-5-yl]amino]urea is sourced from PubChem (CID 20679493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).