1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

C15H27IN4S — CID 111941144

IUPAC1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCN(C(C)C)C1CC1)NCc1ccsc1.I
InChIInChI=1S/C15H26N4S.HI/c1-12(2)19(14-4-5-14)8-7-17-15(16-3)18-10-13-6-9-20-11-13;/h6,9,11-12,14H,4-5,7-8,10H2,1-3H3,(H2,16,17,18);1H
InChIKeyLXULAJPIYCMNJQ-UHFFFAOYSA-N
MW422.38 g/mol
LogP2.90
Rot. Bonds7

About 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111941144) has the molecular formula C15H27IN4S and a molecular weight of 422.38 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111941144
Molecular FormulaC15H27IN4S
Molecular Weight422.38 g/mol
Exact Mass422.10
IUPAC Name1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCN(C(C)C)C1CC1)NCc1ccsc1.I
InChIInChI=1S/C15H26N4S.HI/c1-12(2)19(14-4-5-14)8-7-17-15(16-3)18-10-13-6-9-20-11-13;/h6,9,11-12,14H,4-5,7-8,10H2,1-3H3,(H2,16,17,18);1H
InChIKeyLXULAJPIYCMNJQ-UHFFFAOYSA-N
XLogP2.90
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-chlorophenyl)methyl]-3-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 111131612
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941146
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901048
1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940680
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111845839
1-[3-(dimethylamino)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940580
2-methyl-N-[2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111928493
1-[4-(diethylamino)butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111938912
1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111575224
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940994
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881739
1-(3-cyclopentyloxypropyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941394

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111941144) is 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCN(C(C)C)C1CC1)NCc1ccsc1.I.
What is the InChIKey of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is LXULAJPIYCMNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4S.HI/c1-12(2)19(14-4-5-14)8-7-17-15(16-3)18-10-13-6-9-20-11-13;/h6,9,11-12,14H,4-5,7-8,10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 422.38 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111941144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).