2-methyl-1-(2-phenylcyclopropyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

C16H20IN3S — CID 111940648

IUPAC2-methyl-1-(2-phenylcyclopropyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccsc1)NC1CC1c1ccccc1.I
InChIInChI=1S/C16H19N3S.HI/c1-17-16(18-10-12-7-8-20-11-12)19-15-9-14(15)13-5-3-2-4-6-13;/h2-8,11,14-15H,9-10H2,1H3,(H2,17,18,19);1H
InChIKeyOVCACWULFPUIJC-UHFFFAOYSA-N
MW413.33 g/mol
LogP3.59
Rot. Bonds4

About 2-methyl-1-(2-phenylcyclopropyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

2-methyl-1-(2-phenylcyclopropyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111940648) has the molecular formula C16H20IN3S and a molecular weight of 413.33 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylcyclopropyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-phenylcyclopropyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111940648
Molecular FormulaC16H20IN3S
Molecular Weight413.33 g/mol
Exact Mass413.04
IUPAC Name2-methyl-1-(2-phenylcyclopropyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccsc1)NC1CC1c1ccccc1.I
InChIInChI=1S/C16H19N3S.HI/c1-17-16(18-10-12-7-8-20-11-12)19-15-9-14(15)13-5-3-2-4-6-13;/h2-8,11,14-15H,9-10H2,1H3,(H2,17,18,19);1H
InChIKeyOVCACWULFPUIJC-UHFFFAOYSA-N
XLogP3.59
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 53.59
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

2-methyl-1-(2-phenylcyclopropyl)-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703340
1,2-dimethyl-3-(2-phenylcyclopropyl)guanidine
CID 110918454
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111203097
2-methyl-1-(2-phenylcyclopropyl)-3-prop-2-enylguanidine;hydroiodide
CID 110983175
1-cyclopentyl-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 110989877
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-phenylcyclopropyl)guanidine
CID 111844166
1-[(2-ethylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111635808
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111705932
1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
CID 111790104
N-methyl-3-[2-[[N'-methyl-N-(2-phenylcyclopropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631769
2-methyl-1-(2-phenylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111367956
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111325579

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylcyclopropyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-phenylcyclopropyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111940648) is 2-methyl-1-(2-phenylcyclopropyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-phenylcyclopropyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-phenylcyclopropyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccsc1)NC1CC1c1ccccc1.I.
What is the InChIKey of 2-methyl-1-(2-phenylcyclopropyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is OVCACWULFPUIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S.HI/c1-17-16(18-10-12-7-8-20-11-12)19-15-9-14(15)13-5-3-2-4-6-13;/h2-8,11,14-15H,9-10H2,1H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-(2-phenylcyclopropyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
2-methyl-1-(2-phenylcyclopropyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 413.33 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenylcyclopropyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111940648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).