1-butan-2-yl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C12H22IN3S — CID 110945359

IUPAC1-butan-2-yl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCCc1cccs1.I
InChIInChI=1S/C12H21N3S.HI/c1-4-10(2)15-12(13-3)14-8-7-11-6-5-9-16-11;/h5-6,9-10H,4,7-8H2,1-3H3,(H2,13,14,15);1H
InChIKeyFUOQBUOPTFYMRB-UHFFFAOYSA-N
MW367.30 g/mol
LogP2.87
Rot. Bonds5

About 1-butan-2-yl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-butan-2-yl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 110945359) has the molecular formula C12H22IN3S and a molecular weight of 367.30 g/mol. Its IUPAC name is 1-butan-2-yl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID110945359
Molecular FormulaC12H22IN3S
Molecular Weight367.30 g/mol
Exact Mass367.06
IUPAC Name1-butan-2-yl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCCc1cccs1.I
InChIInChI=1S/C12H21N3S.HI/c1-4-10(2)15-12(13-3)14-8-7-11-6-5-9-16-11;/h5-6,9-10H,4,7-8H2,1-3H3,(H2,13,14,15);1H
InChIKeyFUOQBUOPTFYMRB-UHFFFAOYSA-N
XLogP2.87
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110944271
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110999466
1-butan-2-yl-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111492237
N-butan-2-yl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111348923
2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111350666
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658
1-(2-ethoxyethyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349597
3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111348848
1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111766480
1-hexyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111161241
2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111554088
1-butan-2-yl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110943827

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 110945359) is 1-butan-2-yl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CCC(C)N/C(=N\C)NCCc1cccs1.I.
What is the InChIKey of 1-butan-2-yl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is FUOQBUOPTFYMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S.HI/c1-4-10(2)15-12(13-3)14-8-7-11-6-5-9-16-11;/h5-6,9-10H,4,7-8H2,1-3H3,(H2,13,14,15);1H.
What are the key properties of 1-butan-2-yl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-butan-2-yl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 367.30 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110945359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).