1-[(5-cyanothiophen-2-yl)methyl]-3-cyclopropyl-2-methylguanidine

C11H14N4S — CID 122101713

IUPAC1-[(5-cyanothiophen-2-yl)methyl]-3-cyclopropyl-2-methylguanidine
SMILESC/N=C(\NCc1ccc(C#N)s1)NC1CC1
InChIInChI=1S/C11H14N4S/c1-13-11(15-8-2-3-8)14-7-10-5-4-9(6-12)16-10/h4-5,8H,2-3,7H2,1H3,(H2,13,14,15)
InChIKeyZIZJOOPLELHMSR-UHFFFAOYSA-N
MW234.33 g/mol
LogP1.45
Rot. Bonds3

About 1-[(5-cyanothiophen-2-yl)methyl]-3-cyclopropyl-2-methylguanidine

1-[(5-cyanothiophen-2-yl)methyl]-3-cyclopropyl-2-methylguanidine (PubChem CID 122101713) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 1-[(5-cyanothiophen-2-yl)methyl]-3-cyclopropyl-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-cyanothiophen-2-yl)methyl]-3-cyclopropyl-2-methylguanidine
PubChem CID122101713
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name1-[(5-cyanothiophen-2-yl)methyl]-3-cyclopropyl-2-methylguanidine
SMILESC/N=C(\NCc1ccc(C#N)s1)NC1CC1
InChIInChI=1S/C11H14N4S/c1-13-11(15-8-2-3-8)14-7-10-5-4-9(6-12)16-10/h4-5,8H,2-3,7H2,1H3,(H2,13,14,15)
InChIKeyZIZJOOPLELHMSR-UHFFFAOYSA-N
XLogP1.45
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 51.45
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'}

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Related Compounds

1-cyclobutyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 119154470
1-cyclopentyl-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110991352
1-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-methylguanidine
CID 110957102
1-(1,1-dioxothiolan-3-yl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111141349
ethyl 4-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327320
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111142188
ethyl 4-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327873
2-methyl-1-(4-methylcyclohexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111256900
5-[(2,2-dicyclopropylethylamino)methyl]thiophene-2-carbonitrile
CID 115675957
2-methyl-1-(4-methylcyclohexyl)-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111256863
5-[[(2-cyclopropyl-1-hydroxypropan-2-yl)amino]methyl]thiophene-2-carbonitrile
CID 115685158
5-[[(3-methylcyclopentyl)methylamino]methyl]thiophene-2-carbonitrile
CID 107411515

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyanothiophen-2-yl)methyl]-3-cyclopropyl-2-methylguanidine?
The IUPAC name of 1-[(5-cyanothiophen-2-yl)methyl]-3-cyclopropyl-2-methylguanidine (CID 122101713) is 1-[(5-cyanothiophen-2-yl)methyl]-3-cyclopropyl-2-methylguanidine.
What is the SMILES notation for 1-[(5-cyanothiophen-2-yl)methyl]-3-cyclopropyl-2-methylguanidine?
The canonical SMILES for 1-[(5-cyanothiophen-2-yl)methyl]-3-cyclopropyl-2-methylguanidine is C/N=C(\NCc1ccc(C#N)s1)NC1CC1.
What is the InChIKey of 1-[(5-cyanothiophen-2-yl)methyl]-3-cyclopropyl-2-methylguanidine?
The InChIKey is ZIZJOOPLELHMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-13-11(15-8-2-3-8)14-7-10-5-4-9(6-12)16-10/h4-5,8H,2-3,7H2,1H3,(H2,13,14,15).
What are the key properties of 1-[(5-cyanothiophen-2-yl)methyl]-3-cyclopropyl-2-methylguanidine?
1-[(5-cyanothiophen-2-yl)methyl]-3-cyclopropyl-2-methylguanidine has a molecular weight of 234.33 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyanothiophen-2-yl)methyl]-3-cyclopropyl-2-methylguanidine is sourced from PubChem (CID 122101713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).