1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)-1-(thiophen-3-ylmethyl)guanidine;hydroiodide

C16H29IN4S — CID 75371815

IUPAC1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCCC1)N(C)Cc1ccsc1.I
InChIInChI=1S/C16H28N4S.HI/c1-17-16(19(2)13-15-7-12-21-14-15)18-8-3-4-9-20-10-5-6-11-20;/h7,12,14H,3-6,8-11,13H2,1-2H3,(H,17,18);1H
InChIKeyLEHASIYAWMUAEV-UHFFFAOYSA-N
MW436.41 g/mol
LogP3.25
Rot. Bonds7

About 1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)-1-(thiophen-3-ylmethyl)guanidine;hydroiodide

1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)-1-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 75371815) has the molecular formula C16H29IN4S and a molecular weight of 436.41 g/mol. Its IUPAC name is 1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)-1-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID75371815
Molecular FormulaC16H29IN4S
Molecular Weight436.41 g/mol
Exact Mass436.12
IUPAC Name1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCCC1)N(C)Cc1ccsc1.I
InChIInChI=1S/C16H28N4S.HI/c1-17-16(19(2)13-15-7-12-21-14-15)18-8-3-4-9-20-10-5-6-11-20;/h7,12,14H,3-6,8-11,13H2,1-2H3,(H,17,18);1H
InChIKeyLEHASIYAWMUAEV-UHFFFAOYSA-N
XLogP3.25
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)-1-(thiophen-3-ylmethyl)guanidine;hydroiodide 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-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111282928
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111274781
1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine
CID 110950714
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111292798
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5-piperidin-1-ylpentyl)guanidine
CID 109424972
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111285864
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111307402
3-[2-(azepan-1-yl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271802
1-[(2-chlorophenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine;hydroiodide
CID 111294744
1-[(4-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine
CID 111275109
1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299583
1-[3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 110951079

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)-1-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 75371815) is 1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)-1-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)-1-(thiophen-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCCCN1CCCC1)N(C)Cc1ccsc1.I.
What is the InChIKey of 1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is LEHASIYAWMUAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S.HI/c1-17-16(19(2)13-15-7-12-21-14-15)18-8-3-4-9-20-10-5-6-11-20;/h7,12,14H,3-6,8-11,13H2,1-2H3,(H,17,18);1H.
What are the key properties of 1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)-1-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 436.41 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)-1-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 75371815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).