3-(2-ethylbutyl)-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine

C14H25N3S — CID 111984929

IUPAC3-(2-ethylbutyl)-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine
SMILESCCC(CC)CN/C(=N\C)N(C)Cc1ccsc1
InChIInChI=1S/C14H25N3S/c1-5-12(6-2)9-16-14(15-3)17(4)10-13-7-8-18-11-13/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,15,16)
InChIKeyXPCDHMKDDNTVBU-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.19
Rot. Bonds6

About 3-(2-ethylbutyl)-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine

3-(2-ethylbutyl)-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine (PubChem CID 111984929) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is 3-(2-ethylbutyl)-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-(2-ethylbutyl)-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine
PubChem CID111984929
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC Name3-(2-ethylbutyl)-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine
SMILESCCC(CC)CN/C(=N\C)N(C)Cc1ccsc1
InChIInChI=1S/C14H25N3S/c1-5-12(6-2)9-16-14(15-3)17(4)10-13-7-8-18-11-13/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,15,16)
InChIKeyXPCDHMKDDNTVBU-UHFFFAOYSA-N
XLogP3.19
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-1-(thiophen-3-ylmethyl)guanidine
CID 111518221
3-[2-(3-methoxyphenoxy)propyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine
CID 111502621
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111307187
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111275088
1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 75371815
3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 109402965
3-(2-ethylbutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456366
3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 109392747
1,1,2-trimethyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703330
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-(thiophen-3-ylmethyl)guanidine
CID 111375872
N,N-dimethyl-2-[[[methyl(thiophen-3-ylmethyl)amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110038264
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111272716

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylbutyl)-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 3-(2-ethylbutyl)-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine (CID 111984929) is 3-(2-ethylbutyl)-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 3-(2-ethylbutyl)-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 3-(2-ethylbutyl)-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine is CCC(CC)CN/C(=N\C)N(C)Cc1ccsc1.
What is the InChIKey of 3-(2-ethylbutyl)-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine?
The InChIKey is XPCDHMKDDNTVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S/c1-5-12(6-2)9-16-14(15-3)17(4)10-13-7-8-18-11-13/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,15,16).
What are the key properties of 3-(2-ethylbutyl)-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine?
3-(2-ethylbutyl)-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine has a molecular weight of 267.44 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylbutyl)-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111984929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).