1,2-bis(4-pentylsulfanylphenyl)guanidine;hydrobromide

C23H34BrN3S2 — CID 22675673

IUPAC1,2-bis(4-pentylsulfanylphenyl)guanidine;hydrobromide
SMILESBr.CCCCCSc1ccc(/N=C(\N)Nc2ccc(SCCCCC)cc2)cc1
InChIInChI=1S/C23H33N3S2.BrH/c1-3-5-7-17-27-21-13-9-19(10-14-21)25-23(24)26-20-11-15-22(16-12-20)28-18-8-6-4-2;/h9-16H,3-8,17-18H2,1-2H3,(H3,24,25,26);1H
InChIKeyDQDSTZSYWZIDFB-UHFFFAOYSA-N
MW496.58 g/mol
LogP7.89
Rot. Bonds12

About 1,2-bis(4-pentylsulfanylphenyl)guanidine;hydrobromide

1,2-bis(4-pentylsulfanylphenyl)guanidine;hydrobromide (PubChem CID 22675673) has the molecular formula C23H34BrN3S2 and a molecular weight of 496.58 g/mol. Its IUPAC name is 1,2-bis(4-pentylsulfanylphenyl)guanidine;hydrobromide.

Molecular Properties

Compound Name1,2-bis(4-pentylsulfanylphenyl)guanidine;hydrobromide
PubChem CID22675673
Molecular FormulaC23H34BrN3S2
Molecular Weight496.58 g/mol
Exact Mass495.14
IUPAC Name1,2-bis(4-pentylsulfanylphenyl)guanidine;hydrobromide
SMILESBr.CCCCCSc1ccc(/N=C(\N)Nc2ccc(SCCCCC)cc2)cc1
InChIInChI=1S/C23H33N3S2.BrH/c1-3-5-7-17-27-21-13-9-19(10-14-21)25-23(24)26-20-11-15-22(16-12-20)28-18-8-6-4-2;/h9-16H,3-8,17-18H2,1-2H3,(H3,24,25,26);1H
InChIKeyDQDSTZSYWZIDFB-UHFFFAOYSA-N
XLogP7.89
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-pentylsulfanylphenyl)guanidine
CID 3012598
1,2-bis(4-butoxyphenyl)guanidine;hydrobromide
CID 22675707
N'-(4-heptylsulfanylphenyl)-N-hydroxymethanimidamide
CID 20763415
N-octyl-4-octylsulfanylaniline;hydrochloride
CID 45049675
4-hexylsulfanylbenzenecarboximidamide
CID 54310899
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
(E)-1-N'-[(E)-1-(4-heptylsulfanylphenyl)ethylideneamino]prop-1-ene-1,1-diamine
CID 166072667
4-pentylsulfanylbenzenethiol
CID 69215525
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586
4-(4-pentylsulfanylphenyl)phenol
CID 70386917
1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine
CID 111811890
1-(4-ethylphenyl)-2-(2-phenylsulfanylethyl)guanidine
CID 111033070

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-pentylsulfanylphenyl)guanidine;hydrobromide?
The IUPAC name of 1,2-bis(4-pentylsulfanylphenyl)guanidine;hydrobromide (CID 22675673) is 1,2-bis(4-pentylsulfanylphenyl)guanidine;hydrobromide.
What is the SMILES notation for 1,2-bis(4-pentylsulfanylphenyl)guanidine;hydrobromide?
The canonical SMILES for 1,2-bis(4-pentylsulfanylphenyl)guanidine;hydrobromide is Br.CCCCCSc1ccc(/N=C(\N)Nc2ccc(SCCCCC)cc2)cc1.
What is the InChIKey of 1,2-bis(4-pentylsulfanylphenyl)guanidine;hydrobromide?
The InChIKey is DQDSTZSYWZIDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3S2.BrH/c1-3-5-7-17-27-21-13-9-19(10-14-21)25-23(24)26-20-11-15-22(16-12-20)28-18-8-6-4-2;/h9-16H,3-8,17-18H2,1-2H3,(H3,24,25,26);1H.
What are the key properties of 1,2-bis(4-pentylsulfanylphenyl)guanidine;hydrobromide?
1,2-bis(4-pentylsulfanylphenyl)guanidine;hydrobromide has a molecular weight of 496.58 g/mol, XLogP of 7.89, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-pentylsulfanylphenyl)guanidine;hydrobromide is sourced from PubChem (CID 22675673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).