1-(diaminomethylidene)-3-(2-phenylethyl)-2-(2-thiophen-2-ylethyl)guanidine

C16H21N5S — CID 53308101

IUPAC1-(diaminomethylidene)-3-(2-phenylethyl)-2-(2-thiophen-2-ylethyl)guanidine
SMILESNC(N)=N/C(=N\CCc1cccs1)NCCc1ccccc1
InChIInChI=1S/C16H21N5S/c17-15(18)21-16(20-11-9-14-7-4-12-22-14)19-10-8-13-5-2-1-3-6-13/h1-7,12H,8-11H2,(H5,17,18,19,20,21)
InChIKeyXIFAJIXGBNCEGI-UHFFFAOYSA-N
MW315.45 g/mol
LogP1.75
Rot. Bonds6

About 1-(diaminomethylidene)-3-(2-phenylethyl)-2-(2-thiophen-2-ylethyl)guanidine

1-(diaminomethylidene)-3-(2-phenylethyl)-2-(2-thiophen-2-ylethyl)guanidine (PubChem CID 53308101) has the molecular formula C16H21N5S and a molecular weight of 315.45 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-(2-phenylethyl)-2-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-(2-phenylethyl)-2-(2-thiophen-2-ylethyl)guanidine
PubChem CID53308101
Molecular FormulaC16H21N5S
Molecular Weight315.45 g/mol
Exact Mass315.15
IUPAC Name1-(diaminomethylidene)-3-(2-phenylethyl)-2-(2-thiophen-2-ylethyl)guanidine
SMILESNC(N)=N/C(=N\CCc1cccs1)NCCc1ccccc1
InChIInChI=1S/C16H21N5S/c17-15(18)21-16(20-11-9-14-7-4-12-22-14)19-10-8-13-5-2-1-3-6-13/h1-7,12H,8-11H2,(H5,17,18,19,20,21)
InChIKeyXIFAJIXGBNCEGI-UHFFFAOYSA-N
XLogP1.75
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-3-(2-phenylethyl)-2-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-(diaminomethylidene)-3-(2-phenylethyl)-2-(2-thiophen-2-ylethyl)guanidine (CID 53308101) is 1-(diaminomethylidene)-3-(2-phenylethyl)-2-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-3-(2-phenylethyl)-2-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-(diaminomethylidene)-3-(2-phenylethyl)-2-(2-thiophen-2-ylethyl)guanidine is NC(N)=N/C(=N\CCc1cccs1)NCCc1ccccc1.
What is the InChIKey of 1-(diaminomethylidene)-3-(2-phenylethyl)-2-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is XIFAJIXGBNCEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5S/c17-15(18)21-16(20-11-9-14-7-4-12-22-14)19-10-8-13-5-2-1-3-6-13/h1-7,12H,8-11H2,(H5,17,18,19,20,21).
What are the key properties of 1-(diaminomethylidene)-3-(2-phenylethyl)-2-(2-thiophen-2-ylethyl)guanidine?
1-(diaminomethylidene)-3-(2-phenylethyl)-2-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 315.45 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-(2-phenylethyl)-2-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 53308101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).