1-N-(3-methylsulfanylphenyl)cyclobutane-1,3-diamine

C11H16N2S — CID 80559355

IUPAC1-N-(3-methylsulfanylphenyl)cyclobutane-1,3-diamine
SMILESCSc1cccc(NC2CC(N)C2)c1
InChIInChI=1S/C11H16N2S/c1-14-11-4-2-3-9(7-11)13-10-5-8(12)6-10/h2-4,7-8,10,13H,5-6,12H2,1H3
InChIKeyNMQTVUZXTYTERF-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.31
Rot. Bonds3

About 1-N-(3-methylsulfanylphenyl)cyclobutane-1,3-diamine

1-N-(3-methylsulfanylphenyl)cyclobutane-1,3-diamine (PubChem CID 80559355) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 1-N-(3-methylsulfanylphenyl)cyclobutane-1,3-diamine.

Molecular Properties

Compound Name1-N-(3-methylsulfanylphenyl)cyclobutane-1,3-diamine
PubChem CID80559355
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name1-N-(3-methylsulfanylphenyl)cyclobutane-1,3-diamine
SMILESCSc1cccc(NC2CC(N)C2)c1
InChIInChI=1S/C11H16N2S/c1-14-11-4-2-3-9(7-11)13-10-5-8(12)6-10/h2-4,7-8,10,13H,5-6,12H2,1H3
InChIKeyNMQTVUZXTYTERF-UHFFFAOYSA-N
XLogP2.31
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 95376135
N-(3-ethoxycyclobutyl)-3-methylsulfanylaniline
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1-N-(3-aminocyclobutyl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115376113
N-(4-tert-butylcyclohexyl)-3-methylsulfanylaniline
CID 28533619
2,2-dimethyl-N-(3-methylsulfanylphenyl)-1,3-dioxan-5-amine
CID 106657980
4-(3-methylsulfanylanilino)piperidine-1-carboxamide
CID 43757325
N-(3-methylsulfanylphenyl)oxepan-4-amine
CID 65076766
2-(3-methylsulfanylanilino)cyclopentan-1-ol
CID 60886676
trans-(1R,2R)-2-(3-methylsulfanylanilino)cyclohexan-1-ol
CID 102730841
1-N-(3-pyrrolidin-1-ylphenyl)cyclobutane-1,3-diamine
CID 80560827
N-(2-methylcyclohexyl)-3-methylsulfanylaniline
CID 43105027
N-(3-methylsulfanylphenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 43757292

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-methylsulfanylphenyl)cyclobutane-1,3-diamine?
The IUPAC name of 1-N-(3-methylsulfanylphenyl)cyclobutane-1,3-diamine (CID 80559355) is 1-N-(3-methylsulfanylphenyl)cyclobutane-1,3-diamine.
What is the SMILES notation for 1-N-(3-methylsulfanylphenyl)cyclobutane-1,3-diamine?
The canonical SMILES for 1-N-(3-methylsulfanylphenyl)cyclobutane-1,3-diamine is CSc1cccc(NC2CC(N)C2)c1.
What is the InChIKey of 1-N-(3-methylsulfanylphenyl)cyclobutane-1,3-diamine?
The InChIKey is NMQTVUZXTYTERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-14-11-4-2-3-9(7-11)13-10-5-8(12)6-10/h2-4,7-8,10,13H,5-6,12H2,1H3.
What are the key properties of 1-N-(3-methylsulfanylphenyl)cyclobutane-1,3-diamine?
1-N-(3-methylsulfanylphenyl)cyclobutane-1,3-diamine has a molecular weight of 208.33 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-methylsulfanylphenyl)cyclobutane-1,3-diamine is sourced from PubChem (CID 80559355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).