1-amino-2-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]guanidine

C11H19ClN4S — CID 116513933

IUPAC1-amino-2-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]guanidine
SMILESCCCC/N=C(\NN)NC(C)c1ccc(Cl)s1
InChIInChI=1S/C11H19ClN4S/c1-3-4-7-14-11(16-13)15-8(2)9-5-6-10(12)17-9/h5-6,8H,3-4,7,13H2,1-2H3,(H2,14,15,16)
InChIKeyIWHXRQDWJXJQRD-UHFFFAOYSA-N
MW274.82 g/mol
LogP2.67
Rot. Bonds5

About 1-amino-2-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]guanidine

1-amino-2-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]guanidine (PubChem CID 116513933) has the molecular formula C11H19ClN4S and a molecular weight of 274.82 g/mol. Its IUPAC name is 1-amino-2-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-amino-2-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]guanidine
PubChem CID116513933
Molecular FormulaC11H19ClN4S
Molecular Weight274.82 g/mol
Exact Mass274.10
IUPAC Name1-amino-2-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]guanidine
SMILESCCCC/N=C(\NN)NC(C)c1ccc(Cl)s1
InChIInChI=1S/C11H19ClN4S/c1-3-4-7-14-11(16-13)15-8(2)9-5-6-10(12)17-9/h5-6,8H,3-4,7,13H2,1-2H3,(H2,14,15,16)
InChIKeyIWHXRQDWJXJQRD-UHFFFAOYSA-N
XLogP2.67
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.82
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]thiourea
CID 115579585
(2S)-2-amino-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]pentanamide
CID 93267274
(2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]hexanoic acid
CID 107145690
N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]acetamide
CID 131207227
3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,2,3-trimethylbutanamide
CID 65264508
1-butan-2-yl-3-[1-(5-chlorothiophen-2-yl)ethyl]urea
CID 17217672
3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]propanamide;hydrochloride
CID 119287389
1-(5-chlorothiophen-2-yl)-N-[1-(5-chlorothiophen-2-yl)ethyl]ethanamine
CID 43692517
N-[1-(5-chlorothiophen-2-yl)ethyl]pentan-2-amine
CID 43438933
methyl N-[1-(5-chlorothiophen-2-yl)ethyl]carbamate
CID 115579886
2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]pentanoic acid
CID 61470647
2-butyl-1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111150383

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]guanidine?
The IUPAC name of 1-amino-2-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]guanidine (CID 116513933) is 1-amino-2-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-amino-2-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]guanidine?
The canonical SMILES for 1-amino-2-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]guanidine is CCCC/N=C(\NN)NC(C)c1ccc(Cl)s1.
What is the InChIKey of 1-amino-2-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]guanidine?
The InChIKey is IWHXRQDWJXJQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN4S/c1-3-4-7-14-11(16-13)15-8(2)9-5-6-10(12)17-9/h5-6,8H,3-4,7,13H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-amino-2-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]guanidine?
1-amino-2-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]guanidine has a molecular weight of 274.82 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]guanidine is sourced from PubChem (CID 116513933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).