1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine

C17H27N3OS — CID 111392233

IUPAC1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
SMILESC/N=C(\NCCCOCC1CC1)NCc1ccc(SC)cc1
InChIInChI=1S/C17H27N3OS/c1-18-17(19-10-3-11-21-13-15-4-5-15)20-12-14-6-8-16(22-2)9-7-14/h6-9,15H,3-5,10-13H2,1-2H3,(H2,18,19,20)
InChIKeyZKCZLLCEVCMMMQ-UHFFFAOYSA-N
MW321.49 g/mol
LogP2.89
Rot. Bonds9

About 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine

1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine (PubChem CID 111392233) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
PubChem CID111392233
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
SMILESC/N=C(\NCCCOCC1CC1)NCc1ccc(SC)cc1
InChIInChI=1S/C17H27N3OS/c1-18-17(19-10-3-11-21-13-15-4-5-15)20-12-14-6-8-16(22-2)9-7-14/h6-9,15H,3-5,10-13H2,1-2H3,(H2,18,19,20)
InChIKeyZKCZLLCEVCMMMQ-UHFFFAOYSA-N
XLogP2.89
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.89
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

1-benzyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 110954544
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111391832
1-[3-(cyclopropylmethoxy)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201013
1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111392769
1-[2-(cyclopropylmethoxy)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111762055
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111977687
1-[3-(cyclopropylmethoxy)propyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111393311
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644017
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111392301
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-methylguanidine
CID 84584168
1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391340
1-[3-(4-chlorophenyl)propyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111390889

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine (CID 111392233) is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine is C/N=C(\NCCCOCC1CC1)NCc1ccc(SC)cc1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine?
The InChIKey is ZKCZLLCEVCMMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-18-17(19-10-3-11-21-13-15-4-5-15)20-12-14-6-8-16(22-2)9-7-14/h6-9,15H,3-5,10-13H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine?
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine has a molecular weight of 321.49 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine is sourced from PubChem (CID 111392233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).