2-[4-(5-chlorothiophen-2-yl)butyl]guanidine

C9H14ClN3S — CID 95448839

IUPAC2-[4-(5-chlorothiophen-2-yl)butyl]guanidine
SMILESNC(N)=NCCCCc1ccc(Cl)s1
InChIInChI=1S/C9H14ClN3S/c10-8-5-4-7(14-8)3-1-2-6-13-9(11)12/h4-5H,1-3,6H2,(H4,11,12,13)
InChIKeyARVQOJJYKWPQEV-UHFFFAOYSA-N
MW231.75 g/mol
LogP2.00
Rot. Bonds5

About 2-[4-(5-chlorothiophen-2-yl)butyl]guanidine

2-[4-(5-chlorothiophen-2-yl)butyl]guanidine (PubChem CID 95448839) has the molecular formula C9H14ClN3S and a molecular weight of 231.75 g/mol. Its IUPAC name is 2-[4-(5-chlorothiophen-2-yl)butyl]guanidine.

Molecular Properties

Compound Name2-[4-(5-chlorothiophen-2-yl)butyl]guanidine
PubChem CID95448839
Molecular FormulaC9H14ClN3S
Molecular Weight231.75 g/mol
Exact Mass231.06
IUPAC Name2-[4-(5-chlorothiophen-2-yl)butyl]guanidine
SMILESNC(N)=NCCCCc1ccc(Cl)s1
InChIInChI=1S/C9H14ClN3S/c10-8-5-4-7(14-8)3-1-2-6-13-9(11)12/h4-5H,1-3,6H2,(H4,11,12,13)
InChIKeyARVQOJJYKWPQEV-UHFFFAOYSA-N
XLogP2.00
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.75
LogP ≤ 52.00
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chlorothiophen-2-yl)butyl]guanidine?
The IUPAC name of 2-[4-(5-chlorothiophen-2-yl)butyl]guanidine (CID 95448839) is 2-[4-(5-chlorothiophen-2-yl)butyl]guanidine.
What is the SMILES notation for 2-[4-(5-chlorothiophen-2-yl)butyl]guanidine?
The canonical SMILES for 2-[4-(5-chlorothiophen-2-yl)butyl]guanidine is NC(N)=NCCCCc1ccc(Cl)s1.
What is the InChIKey of 2-[4-(5-chlorothiophen-2-yl)butyl]guanidine?
The InChIKey is ARVQOJJYKWPQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3S/c10-8-5-4-7(14-8)3-1-2-6-13-9(11)12/h4-5H,1-3,6H2,(H4,11,12,13).
What are the key properties of 2-[4-(5-chlorothiophen-2-yl)butyl]guanidine?
2-[4-(5-chlorothiophen-2-yl)butyl]guanidine has a molecular weight of 231.75 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chlorothiophen-2-yl)butyl]guanidine is sourced from PubChem (CID 95448839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).