1-cyano-2-(2-methylbutan-2-yl)-3-(3-methylsulfinylphenyl)guanidine

C14H20N4OS — CID 54363240

IUPAC1-cyano-2-(2-methylbutan-2-yl)-3-(3-methylsulfinylphenyl)guanidine
SMILESCCC(C)(C)/N=C(\NC#N)Nc1cccc(S(C)=O)c1
InChIInChI=1S/C14H20N4OS/c1-5-14(2,3)18-13(16-10-15)17-11-7-6-8-12(9-11)20(4)19/h6-9H,5H2,1-4H3,(H2,16,17,18)
InChIKeyUNYSWQBZZCPJBU-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.45
Rot. Bonds4

About 1-cyano-2-(2-methylbutan-2-yl)-3-(3-methylsulfinylphenyl)guanidine

1-cyano-2-(2-methylbutan-2-yl)-3-(3-methylsulfinylphenyl)guanidine (PubChem CID 54363240) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 1-cyano-2-(2-methylbutan-2-yl)-3-(3-methylsulfinylphenyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-(2-methylbutan-2-yl)-3-(3-methylsulfinylphenyl)guanidine
PubChem CID54363240
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name1-cyano-2-(2-methylbutan-2-yl)-3-(3-methylsulfinylphenyl)guanidine
SMILESCCC(C)(C)/N=C(\NC#N)Nc1cccc(S(C)=O)c1
InChIInChI=1S/C14H20N4OS/c1-5-14(2,3)18-13(16-10-15)17-11-7-6-8-12(9-11)20(4)19/h6-9H,5H2,1-4H3,(H2,16,17,18)
InChIKeyUNYSWQBZZCPJBU-UHFFFAOYSA-N
XLogP2.45
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylsulfinylanilino)-2-oxoacetic acid
CID 21442505
2-tert-butyl-1-cyano-3-(3-nitrophenyl)guanidine
CID 10825305
N-(5,5-dimethylhexyl)-N'-[3-[(S)-methylsulfinyl]phenyl]oxamide
CID 95773556
1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea
CID 99777248
(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)butanamide;hydrochloride
CID 119743912
1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)urea
CID 111426589
2-amino-N-(3-methylsulfinylphenyl)propanamide;hydrochloride
CID 119300630
2-tert-butyl-1-cyano-3-(3,5-difluorophenyl)guanidine
CID 15020162
1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-[3-[(S)-methylsulfinyl]phenyl]urea
CID 97109150
(2S)-N-[3-[(R)-methylsulfinyl]phenyl]-2-(2-oxopyrrolidin-1-yl)butanamide
CID 95943755
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-methylsulfinylphenyl)urea
CID 71982809
2-amino-N-(3-cyanophenyl)-2-methylbutanamide
CID 79796861

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-(2-methylbutan-2-yl)-3-(3-methylsulfinylphenyl)guanidine?
The IUPAC name of 1-cyano-2-(2-methylbutan-2-yl)-3-(3-methylsulfinylphenyl)guanidine (CID 54363240) is 1-cyano-2-(2-methylbutan-2-yl)-3-(3-methylsulfinylphenyl)guanidine.
What is the SMILES notation for 1-cyano-2-(2-methylbutan-2-yl)-3-(3-methylsulfinylphenyl)guanidine?
The canonical SMILES for 1-cyano-2-(2-methylbutan-2-yl)-3-(3-methylsulfinylphenyl)guanidine is CCC(C)(C)/N=C(\NC#N)Nc1cccc(S(C)=O)c1.
What is the InChIKey of 1-cyano-2-(2-methylbutan-2-yl)-3-(3-methylsulfinylphenyl)guanidine?
The InChIKey is UNYSWQBZZCPJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-5-14(2,3)18-13(16-10-15)17-11-7-6-8-12(9-11)20(4)19/h6-9H,5H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-cyano-2-(2-methylbutan-2-yl)-3-(3-methylsulfinylphenyl)guanidine?
1-cyano-2-(2-methylbutan-2-yl)-3-(3-methylsulfinylphenyl)guanidine has a molecular weight of 292.41 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-(2-methylbutan-2-yl)-3-(3-methylsulfinylphenyl)guanidine is sourced from PubChem (CID 54363240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).