1-(3-fluoro-2-tetradecoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea

C32H45FN3O2S+ — CID 19925402

IUPAC1-(3-fluoro-2-tetradecoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea
SMILESCCCCCCCCCCCCCCOc1c(F)cccc1NC(=O)Nc1cccc(C[n+]2ccsc2C)c1
InChIInChI=1S/C32H44FN3O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-38-31-29(33)19-16-20-30(31)35-32(37)34-28-18-15-17-27(24-28)25-36-21-23-39-26(36)2/h15-21,23-24H,3-14,22,25H2,1-2H3,(H-,34,35,37)/p+1
InChIKeyRCRAVFDNOKYCCU-UHFFFAOYSA-O
MW554.80 g/mol
LogP9.26
Rot. Bonds18

About 1-(3-fluoro-2-tetradecoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea

1-(3-fluoro-2-tetradecoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea (PubChem CID 19925402) has the molecular formula C32H45FN3O2S+ and a molecular weight of 554.80 g/mol. Its IUPAC name is 1-(3-fluoro-2-tetradecoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-(3-fluoro-2-tetradecoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea
PubChem CID19925402
Molecular FormulaC32H45FN3O2S+
Molecular Weight554.80 g/mol
Exact Mass554.32
IUPAC Name1-(3-fluoro-2-tetradecoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea
SMILESCCCCCCCCCCCCCCOc1c(F)cccc1NC(=O)Nc1cccc(C[n+]2ccsc2C)c1
InChIInChI=1S/C32H44FN3O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-38-31-29(33)19-16-20-30(31)35-32(37)34-28-18-15-17-27(24-28)25-36-21-23-39-26(36)2/h15-21,23-24H,3-14,22,25H2,1-2H3,(H-,34,35,37)/p+1
InChIKeyRCRAVFDNOKYCCU-UHFFFAOYSA-O
XLogP9.26
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.80
LogP ≤ 59.26
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-fluoro-2-tetradecoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea?
The IUPAC name of 1-(3-fluoro-2-tetradecoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea (CID 19925402) is 1-(3-fluoro-2-tetradecoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-(3-fluoro-2-tetradecoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea?
The canonical SMILES for 1-(3-fluoro-2-tetradecoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea is CCCCCCCCCCCCCCOc1c(F)cccc1NC(=O)Nc1cccc(C[n+]2ccsc2C)c1.
What is the InChIKey of 1-(3-fluoro-2-tetradecoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea?
The InChIKey is RCRAVFDNOKYCCU-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H44FN3O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-38-31-29(33)19-16-20-30(31)35-32(37)34-28-18-15-17-27(24-28)25-36-21-23-39-26(36)2/h15-21,23-24H,3-14,22,25H2,1-2H3,(H-,34,35,37)/p+1.
What are the key properties of 1-(3-fluoro-2-tetradecoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea?
1-(3-fluoro-2-tetradecoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea has a molecular weight of 554.80 g/mol, XLogP of 9.26, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-tetradecoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea is sourced from PubChem (CID 19925402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).