1-butan-2-yl-3-[(5-chlorothiophen-2-yl)methyl]-2-methylguanidine

C11H18ClN3S — CID 119115433

IUPAC1-butan-2-yl-3-[(5-chlorothiophen-2-yl)methyl]-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCc1ccc(Cl)s1
InChIInChI=1S/C11H18ClN3S/c1-4-8(2)15-11(13-3)14-7-9-5-6-10(12)16-9/h5-6,8H,4,7H2,1-3H3,(H2,13,14,15)
InChIKeyLDYWGJBRKHWNIH-UHFFFAOYSA-N
MW259.81 g/mol
LogP2.87
Rot. Bonds4

About 1-butan-2-yl-3-[(5-chlorothiophen-2-yl)methyl]-2-methylguanidine

1-butan-2-yl-3-[(5-chlorothiophen-2-yl)methyl]-2-methylguanidine (PubChem CID 119115433) has the molecular formula C11H18ClN3S and a molecular weight of 259.81 g/mol. Its IUPAC name is 1-butan-2-yl-3-[(5-chlorothiophen-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-[(5-chlorothiophen-2-yl)methyl]-2-methylguanidine
PubChem CID119115433
Molecular FormulaC11H18ClN3S
Molecular Weight259.81 g/mol
Exact Mass259.09
IUPAC Name1-butan-2-yl-3-[(5-chlorothiophen-2-yl)methyl]-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCc1ccc(Cl)s1
InChIInChI=1S/C11H18ClN3S/c1-4-8(2)15-11(13-3)14-7-9-5-6-10(12)16-9/h5-6,8H,4,7H2,1-3H3,(H2,13,14,15)
InChIKeyLDYWGJBRKHWNIH-UHFFFAOYSA-N
XLogP2.87
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.81
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butan-2-yl-3-[(5-chlorothiophen-2-yl)methyl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butan-2-yl-3-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide
CID 119139270
1-butan-2-yl-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110944271
1-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 119131184
1-butan-2-yl-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 110944016
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001803
1-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 119131183
N-butan-2-yl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111956647
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126000
1-butan-2-yl-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 110943272
1-butan-2-yl-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110944608
1-[(5-bromothiophen-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999365
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141563

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[(5-chlorothiophen-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-butan-2-yl-3-[(5-chlorothiophen-2-yl)methyl]-2-methylguanidine (CID 119115433) is 1-butan-2-yl-3-[(5-chlorothiophen-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-butan-2-yl-3-[(5-chlorothiophen-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-butan-2-yl-3-[(5-chlorothiophen-2-yl)methyl]-2-methylguanidine is CCC(C)N/C(=N\C)NCc1ccc(Cl)s1.
What is the InChIKey of 1-butan-2-yl-3-[(5-chlorothiophen-2-yl)methyl]-2-methylguanidine?
The InChIKey is LDYWGJBRKHWNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3S/c1-4-8(2)15-11(13-3)14-7-9-5-6-10(12)16-9/h5-6,8H,4,7H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-butan-2-yl-3-[(5-chlorothiophen-2-yl)methyl]-2-methylguanidine?
1-butan-2-yl-3-[(5-chlorothiophen-2-yl)methyl]-2-methylguanidine has a molecular weight of 259.81 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[(5-chlorothiophen-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 119115433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).