1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine

C19H32N4S2 — CID 111665996

IUPAC1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine
SMILESC=CCSCCN/C(=N/CC1CCCN(C)C1c1cccs1)NCC
InChIInChI=1S/C19H32N4S2/c1-4-12-24-14-10-21-19(20-5-2)22-15-16-8-6-11-23(3)18(16)17-9-7-13-25-17/h4,7,9,13,16,18H,1,5-6,8,10-12,14-15H2,2-3H3,(H2,20,21,22)
InChIKeyFSERFIVPIDVFBL-UHFFFAOYSA-N
MW380.63 g/mol
LogP3.61
Rot. Bonds9

About 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine

1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine (PubChem CID 111665996) has the molecular formula C19H32N4S2 and a molecular weight of 380.63 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine
PubChem CID111665996
Molecular FormulaC19H32N4S2
Molecular Weight380.63 g/mol
Exact Mass380.21
IUPAC Name1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine
SMILESC=CCSCCN/C(=N/CC1CCCN(C)C1c1cccs1)NCC
InChIInChI=1S/C19H32N4S2/c1-4-12-24-14-10-21-19(20-5-2)22-15-16-8-6-11-23(3)18(16)17-9-7-13-25-17/h4,7,9,13,16,18H,1,5-6,8,10-12,14-15H2,2-3H3,(H2,20,21,22)
InChIKeyFSERFIVPIDVFBL-UHFFFAOYSA-N
XLogP3.61
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.63
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-prop-2-enylguanidine
CID 111666042
1,3-diethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111464905
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111667009
1-butyl-3-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666645
1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111666639
N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111666058
1-ethyl-3-(2-ethylsulfonylethyl)-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111667023
N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111665958
N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111666057
1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111665852
ethyl 4-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111666797
1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(1-thiophen-2-ylethyl)guanidine
CID 111666044

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine (CID 111665996) is 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine is C=CCSCCN/C(=N/CC1CCCN(C)C1c1cccs1)NCC.
What is the InChIKey of 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine?
The InChIKey is FSERFIVPIDVFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4S2/c1-4-12-24-14-10-21-19(20-5-2)22-15-16-8-6-11-23(3)18(16)17-9-7-13-25-17/h4,7,9,13,16,18H,1,5-6,8,10-12,14-15H2,2-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine?
1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine has a molecular weight of 380.63 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine is sourced from PubChem (CID 111665996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).