1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea bromide

C32H46BrN3O2S — CID 10461483

IUPAC1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea bromide
SMILESCCCCCCCCCCCCCCOc1ccc(NC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-]
InChIInChI=1S/C32H45N3O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-37-31-20-18-29(19-21-31)33-32(36)34-30-17-15-16-28(23-30)25-35-24-27(2)38-26-35;/h15-21,23-24,26H,3-14,22,25H2,1-2H3,(H-,33,34,36);1H
InChIKeyRJQONHMDFVNFSZ-UHFFFAOYSA-N
MW616.71 g/mol
LogP6.12
Rot. Bonds18

About 1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea bromide

1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea bromide (PubChem CID 10461483) has the molecular formula C32H46BrN3O2S and a molecular weight of 616.71 g/mol. Its IUPAC name is 1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea bromide.

Molecular Properties

Compound Name1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea bromide
PubChem CID10461483
Molecular FormulaC32H46BrN3O2S
Molecular Weight616.71 g/mol
Exact Mass615.25
IUPAC Name1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea bromide
SMILESCCCCCCCCCCCCCCOc1ccc(NC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-]
InChIInChI=1S/C32H45N3O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-37-31-20-18-29(19-21-31)33-32(36)34-30-17-15-16-28(23-30)25-35-24-27(2)38-26-35;/h15-21,23-24,26H,3-14,22,25H2,1-2H3,(H-,33,34,36);1H
InChIKeyRJQONHMDFVNFSZ-UHFFFAOYSA-N
XLogP6.12
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.71
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea bromide?
The IUPAC name of 1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea bromide (CID 10461483) is 1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea bromide.
What is the SMILES notation for 1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea bromide?
The canonical SMILES for 1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea bromide is CCCCCCCCCCCCCCOc1ccc(NC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-].
What is the InChIKey of 1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea bromide?
The InChIKey is RJQONHMDFVNFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-37-31-20-18-29(19-21-31)33-32(36)34-30-17-15-16-28(23-30)25-35-24-27(2)38-26-35;/h15-21,23-24,26H,3-14,22,25H2,1-2H3,(H-,33,34,36);1H.
What are the key properties of 1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea bromide?
1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea bromide has a molecular weight of 616.71 g/mol, XLogP of 6.12, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea bromide is sourced from PubChem (CID 10461483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).