2-(4-pentylsulfanylphenyl)guanidine

C12H19N3S — CID 3012598

IUPAC2-(4-pentylsulfanylphenyl)guanidine
SMILESCCCCCSc1ccc(N=C(N)N)cc1
InChIInChI=1S/C12H19N3S/c1-2-3-4-9-16-11-7-5-10(6-8-11)15-12(13)14/h5-8H,2-4,9H2,1H3,(H4,13,14,15)
InChIKeyUSMCGOBAZHZBLU-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.87
Rot. Bonds6

About 2-(4-pentylsulfanylphenyl)guanidine

2-(4-pentylsulfanylphenyl)guanidine (PubChem CID 3012598) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-(4-pentylsulfanylphenyl)guanidine.

Molecular Properties

Compound Name2-(4-pentylsulfanylphenyl)guanidine
PubChem CID3012598
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name2-(4-pentylsulfanylphenyl)guanidine
SMILESCCCCCSc1ccc(N=C(N)N)cc1
InChIInChI=1S/C12H19N3S/c1-2-3-4-9-16-11-7-5-10(6-8-11)15-12(13)14/h5-8H,2-4,9H2,1H3,(H4,13,14,15)
InChIKeyUSMCGOBAZHZBLU-UHFFFAOYSA-N
XLogP2.87
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1,2-bis(4-pentylsulfanylphenyl)guanidine;hydrobromide
CID 22675673
4-pentylsulfanylbenzenethiol
CID 69215525
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
N'-(4-heptylsulfanylphenyl)-N-hydroxymethanimidamide
CID 20763415
2-[2-(4-nonylsulfanylphenyl)ethylideneamino]guanidine
CID 174190800
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586
4-(4-pentylsulfanylphenyl)benzenethiol
CID 70387288
4-(4-pentylsulfanylphenyl)phenol
CID 70386917
4-hexylsulfanylbenzenecarboximidamide
CID 54310899
1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387966
1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
nickel;octylsulfanylbenzene
CID 157277722

Frequently Asked Questions

What is the IUPAC name of 2-(4-pentylsulfanylphenyl)guanidine?
The IUPAC name of 2-(4-pentylsulfanylphenyl)guanidine (CID 3012598) is 2-(4-pentylsulfanylphenyl)guanidine.
What is the SMILES notation for 2-(4-pentylsulfanylphenyl)guanidine?
The canonical SMILES for 2-(4-pentylsulfanylphenyl)guanidine is CCCCCSc1ccc(N=C(N)N)cc1.
What is the InChIKey of 2-(4-pentylsulfanylphenyl)guanidine?
The InChIKey is USMCGOBAZHZBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-2-3-4-9-16-11-7-5-10(6-8-11)15-12(13)14/h5-8H,2-4,9H2,1H3,(H4,13,14,15).
What are the key properties of 2-(4-pentylsulfanylphenyl)guanidine?
2-(4-pentylsulfanylphenyl)guanidine has a molecular weight of 237.37 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pentylsulfanylphenyl)guanidine is sourced from PubChem (CID 3012598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).