1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine

C16H21N3OS — CID 111987601

IUPAC1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(O)cc1)NCc1sccc1C
InChIInChI=1S/C16H21N3OS/c1-3-17-16(19-11-15-12(2)8-9-21-15)18-10-13-4-6-14(20)7-5-13/h4-9,20H,3,10-11H2,1-2H3,(H2,17,18,19)
InChIKeyRYZRNLVKFJHMIP-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.02
Rot. Bonds5

About 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine

1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111987601) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID111987601
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(O)cc1)NCc1sccc1C
InChIInChI=1S/C16H21N3OS/c1-3-17-16(19-11-15-12(2)8-9-21-15)18-10-13-4-6-14(20)7-5-13/h4-9,20H,3,10-11H2,1-2H3,(H2,17,18,19)
InChIKeyRYZRNLVKFJHMIP-UHFFFAOYSA-N
XLogP3.02
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.02
H-Bond Donors ≤ 53
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-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111893015
methyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111894083
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111892547
N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide
CID 111893905
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111249335
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111894119
3-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111893917
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111893255
N-ethyl-2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111892758
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111602439
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111892763
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111894124

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine (CID 111987601) is 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(O)cc1)NCc1sccc1C.
What is the InChIKey of 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is RYZRNLVKFJHMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-3-17-16(19-11-15-12(2)8-9-21-15)18-10-13-4-6-14(20)7-5-13/h4-9,20H,3,10-11H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine?
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 303.43 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111987601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).