1-amino-2-[(3-ethylthiophen-2-yl)methyl]-3-phenylguanidine

C14H18N4S — CID 116516017

IUPAC1-amino-2-[(3-ethylthiophen-2-yl)methyl]-3-phenylguanidine
SMILESCCc1ccsc1C/N=C(\NN)Nc1ccccc1
InChIInChI=1S/C14H18N4S/c1-2-11-8-9-19-13(11)10-16-14(18-15)17-12-6-4-3-5-7-12/h3-9H,2,10,15H2,1H3,(H2,16,17,18)
InChIKeyDPMPHBGYPNZEBW-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.74
Rot. Bonds4

About 1-amino-2-[(3-ethylthiophen-2-yl)methyl]-3-phenylguanidine

1-amino-2-[(3-ethylthiophen-2-yl)methyl]-3-phenylguanidine (PubChem CID 116516017) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-amino-2-[(3-ethylthiophen-2-yl)methyl]-3-phenylguanidine.

Molecular Properties

Compound Name1-amino-2-[(3-ethylthiophen-2-yl)methyl]-3-phenylguanidine
PubChem CID116516017
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name1-amino-2-[(3-ethylthiophen-2-yl)methyl]-3-phenylguanidine
SMILESCCc1ccsc1C/N=C(\NN)Nc1ccccc1
InChIInChI=1S/C14H18N4S/c1-2-11-8-9-19-13(11)10-16-14(18-15)17-12-6-4-3-5-7-12/h3-9H,2,10,15H2,1H3,(H2,16,17,18)
InChIKeyDPMPHBGYPNZEBW-UHFFFAOYSA-N
XLogP2.74
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-[(3-ethyl-2-pyridinyl)methyl]-3-phenylguanidine
CID 116516182
1-amino-3-phenyl-2-propylguanidine
CID 116511382
1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 116512555
1-amino-2-[(4-bromothiophen-2-yl)methyl]-3-phenylguanidine
CID 116515626
1-amino-2-pentyl-3-phenylguanidine
CID 116511896
1-amino-2-(2,2-dimethylpropyl)-3-phenylguanidine
CID 116513757
1-amino-2-[(2,2-dimethylcyclopropyl)methyl]-3-phenylguanidine
CID 114110145
1-amino-2-[(5-methylpyrazin-2-yl)methyl]-3-phenylguanidine
CID 116511182
1-amino-2-(cyclopentylmethyl)-3-phenylguanidine
CID 116513181
1-amino-2-[(4-methylcyclohexyl)methyl]-3-phenylguanidine
CID 116515017
1-amino-3-phenyl-2-(thian-2-ylmethyl)guanidine
CID 116515930
2,3-diethylthiophene;ethylbenzene;propane
CID 159721610

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(3-ethylthiophen-2-yl)methyl]-3-phenylguanidine?
The IUPAC name of 1-amino-2-[(3-ethylthiophen-2-yl)methyl]-3-phenylguanidine (CID 116516017) is 1-amino-2-[(3-ethylthiophen-2-yl)methyl]-3-phenylguanidine.
What is the SMILES notation for 1-amino-2-[(3-ethylthiophen-2-yl)methyl]-3-phenylguanidine?
The canonical SMILES for 1-amino-2-[(3-ethylthiophen-2-yl)methyl]-3-phenylguanidine is CCc1ccsc1C/N=C(\NN)Nc1ccccc1.
What is the InChIKey of 1-amino-2-[(3-ethylthiophen-2-yl)methyl]-3-phenylguanidine?
The InChIKey is DPMPHBGYPNZEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c1-2-11-8-9-19-13(11)10-16-14(18-15)17-12-6-4-3-5-7-12/h3-9H,2,10,15H2,1H3,(H2,16,17,18).
What are the key properties of 1-amino-2-[(3-ethylthiophen-2-yl)methyl]-3-phenylguanidine?
1-amino-2-[(3-ethylthiophen-2-yl)methyl]-3-phenylguanidine has a molecular weight of 274.39 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(3-ethylthiophen-2-yl)methyl]-3-phenylguanidine is sourced from PubChem (CID 116516017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).