1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine

C21H33N3OS — CID 109440539

IUPAC1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC2(Cc3ccccc3)CC2)C1
InChIInChI=1S/C21H33N3OS/c1-3-26(25)19-11-7-10-18(14-19)24-20(22-2)23-16-21(12-13-21)15-17-8-5-4-6-9-17/h4-6,8-9,18-19H,3,7,10-16H2,1-2H3,(H2,22,23,24)
InChIKeyFEKASHOGJWOSRA-UHFFFAOYSA-N
MW375.58 g/mol
LogP3.25
Rot. Bonds7

About 1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine

1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (PubChem CID 109440539) has the molecular formula C21H33N3OS and a molecular weight of 375.58 g/mol. Its IUPAC name is 1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
PubChem CID109440539
Molecular FormulaC21H33N3OS
Molecular Weight375.58 g/mol
Exact Mass375.23
IUPAC Name1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC2(Cc3ccccc3)CC2)C1
InChIInChI=1S/C21H33N3OS/c1-3-26(25)19-11-7-10-18(14-19)24-20(22-2)23-16-21(12-13-21)15-17-8-5-4-6-9-17/h4-6,8-9,18-19H,3,7,10-16H2,1-2H3,(H2,22,23,24)
InChIKeyFEKASHOGJWOSRA-UHFFFAOYSA-N
XLogP3.25
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.58
LogP ≤ 53.25
H-Bond Donors ≤ 52
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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Related Compounds

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 109437595
1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440042
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-(3-ethylsulfinylcyclohexyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 109439467
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenoxypropyl)guanidine
CID 109438161
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide
CID 109437020
1-[2-(benzenesulfonamido)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437723
1-[2-(diethylamino)-2-phenylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436953
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine
CID 109438293
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 109438907
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109439445
1-[2-(2-chlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436859

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The IUPAC name of 1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (CID 109440539) is 1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.
What is the SMILES notation for 1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The canonical SMILES for 1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is CCS(=O)C1CCCC(N/C(=N/C)NCC2(Cc3ccccc3)CC2)C1.
What is the InChIKey of 1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The InChIKey is FEKASHOGJWOSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3OS/c1-3-26(25)19-11-7-10-18(14-19)24-20(22-2)23-16-21(12-13-21)15-17-8-5-4-6-9-17/h4-6,8-9,18-19H,3,7,10-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine has a molecular weight of 375.58 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is sourced from PubChem (CID 109440539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).