1-(2-chloro-4-tetradecoxyphenyl)-3-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide

C31H45BrClN3O2S — CID 173342549

IUPAC1-(2-chloro-4-tetradecoxyphenyl)-3-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1ccc(NC(=O)Nc2cccc(CN3C=CSC3)c2)c(Cl)c1
InChIInChI=1S/C31H44ClN3O2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-37-28-17-18-30(29(32)23-28)34-31(36)33-27-16-14-15-26(22-27)24-35-19-21-38-25-35;/h14-19,21-23H,2-13,20,24-25H2,1H3,(H2,33,34,36);1H
InChIKeyQSTYQCICCKYJIC-UHFFFAOYSA-N
MW639.14 g/mol
LogP10.62
Rot. Bonds18

About 1-(2-chloro-4-tetradecoxyphenyl)-3-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide

1-(2-chloro-4-tetradecoxyphenyl)-3-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide (PubChem CID 173342549) has the molecular formula C31H45BrClN3O2S and a molecular weight of 639.14 g/mol. Its IUPAC name is 1-(2-chloro-4-tetradecoxyphenyl)-3-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide.

Molecular Properties

Compound Name1-(2-chloro-4-tetradecoxyphenyl)-3-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide
PubChem CID173342549
Molecular FormulaC31H45BrClN3O2S
Molecular Weight639.14 g/mol
Exact Mass637.21
IUPAC Name1-(2-chloro-4-tetradecoxyphenyl)-3-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1ccc(NC(=O)Nc2cccc(CN3C=CSC3)c2)c(Cl)c1
InChIInChI=1S/C31H44ClN3O2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-37-28-17-18-30(29(32)23-28)34-31(36)33-27-16-14-15-26(22-27)24-35-19-21-38-25-35;/h14-19,21-23H,2-13,20,24-25H2,1H3,(H2,33,34,36);1H
InChIKeyQSTYQCICCKYJIC-UHFFFAOYSA-N
XLogP10.62
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.14
LogP ≤ 510.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-tetradecoxyphenyl)-3-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea;hydrobromide
CID 173343499
2-(4-tetradecoxyphenyl)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 173343195
N-(3-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
CID 173343268
2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173342567
2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57244962
2-(4-methoxy-3-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57315785
2-(3-fluoro-2-tetradecoxyphenyl)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57086684
2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173342922
N-(3-chloro-2-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
CID 173342645
1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide
CID 173342925
1-(2-chloro-4-tetradecoxyphenyl)-3-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide
CID 19923180
1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea
CID 57053445

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-tetradecoxyphenyl)-3-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide?
The IUPAC name of 1-(2-chloro-4-tetradecoxyphenyl)-3-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide (CID 173342549) is 1-(2-chloro-4-tetradecoxyphenyl)-3-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide.
What is the SMILES notation for 1-(2-chloro-4-tetradecoxyphenyl)-3-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide?
The canonical SMILES for 1-(2-chloro-4-tetradecoxyphenyl)-3-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide is Br.CCCCCCCCCCCCCCOc1ccc(NC(=O)Nc2cccc(CN3C=CSC3)c2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-tetradecoxyphenyl)-3-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide?
The InChIKey is QSTYQCICCKYJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44ClN3O2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-37-28-17-18-30(29(32)23-28)34-31(36)33-27-16-14-15-26(22-27)24-35-19-21-38-25-35;/h14-19,21-23H,2-13,20,24-25H2,1H3,(H2,33,34,36);1H.
What are the key properties of 1-(2-chloro-4-tetradecoxyphenyl)-3-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide?
1-(2-chloro-4-tetradecoxyphenyl)-3-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide has a molecular weight of 639.14 g/mol, XLogP of 10.62, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-tetradecoxyphenyl)-3-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide is sourced from PubChem (CID 173342549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).