1-[2-(4-chlorophenyl)sulfanylethyl]-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine

C19H29ClN4S — CID 111372049

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\CC1CCN(C2CC2)C1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C19H29ClN4S/c1-2-21-19(22-10-12-25-18-7-3-16(20)4-8-18)23-13-15-9-11-24(14-15)17-5-6-17/h3-4,7-8,15,17H,2,5-6,9-14H2,1H3,(H2,21,22,23)
InChIKeyYQUULNPRIXELTQ-UHFFFAOYSA-N
MW380.99 g/mol
LogP3.47
Rot. Bonds8

About 1-[2-(4-chlorophenyl)sulfanylethyl]-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine

1-[2-(4-chlorophenyl)sulfanylethyl]-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine (PubChem CID 111372049) has the molecular formula C19H29ClN4S and a molecular weight of 380.99 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine
PubChem CID111372049
Molecular FormulaC19H29ClN4S
Molecular Weight380.99 g/mol
Exact Mass380.18
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\CC1CCN(C2CC2)C1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C19H29ClN4S/c1-2-21-19(22-10-12-25-18-7-3-16(20)4-8-18)23-13-15-9-11-24(14-15)17-5-6-17/h3-4,7-8,15,17H,2,5-6,9-14H2,1H3,(H2,21,22,23)
InChIKeyYQUULNPRIXELTQ-UHFFFAOYSA-N
XLogP3.47
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.99
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111310954
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111894435
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005962
2-[(4-chlorophenyl)methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111131773
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350076
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416081
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111311273
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(N-ethylanilino)propyl]guanidine
CID 111390149
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111125993
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972667
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111789565
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711583

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine (CID 111372049) is 1-[2-(4-chlorophenyl)sulfanylethyl]-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine is CCN/C(=N\CC1CCN(C2CC2)C1)NCCSc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine?
The InChIKey is YQUULNPRIXELTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4S/c1-2-21-19(22-10-12-25-18-7-3-16(20)4-8-18)23-13-15-9-11-24(14-15)17-5-6-17/h3-4,7-8,15,17H,2,5-6,9-14H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine?
1-[2-(4-chlorophenyl)sulfanylethyl]-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine has a molecular weight of 380.99 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111372049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).