1-[(4-amino-3-sulfanylphenyl)methyl]cyclopropane-1-carbonitrile

C11H12N2S — CID 116998439

IUPAC1-[(4-amino-3-sulfanylphenyl)methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(Cc2ccc(N)c(S)c2)CC1
InChIInChI=1S/C11H12N2S/c12-7-11(3-4-11)6-8-1-2-9(13)10(14)5-8/h1-2,5,14H,3-4,6,13H2
InChIKeyANIJQBSXFSEFDC-UHFFFAOYSA-N
MW204.30 g/mol
LogP2.40
Rot. Bonds2

About 1-[(4-amino-3-sulfanylphenyl)methyl]cyclopropane-1-carbonitrile

1-[(4-amino-3-sulfanylphenyl)methyl]cyclopropane-1-carbonitrile (PubChem CID 116998439) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 1-[(4-amino-3-sulfanylphenyl)methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-amino-3-sulfanylphenyl)methyl]cyclopropane-1-carbonitrile
PubChem CID116998439
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name1-[(4-amino-3-sulfanylphenyl)methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(Cc2ccc(N)c(S)c2)CC1
InChIInChI=1S/C11H12N2S/c12-7-11(3-4-11)6-8-1-2-9(13)10(14)5-8/h1-2,5,14H,3-4,6,13H2
InChIKeyANIJQBSXFSEFDC-UHFFFAOYSA-N
XLogP2.40
TPSA49.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-3-sulfanylphenyl)methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(4-amino-3-sulfanylphenyl)methyl]cyclopropane-1-carbonitrile (CID 116998439) is 1-[(4-amino-3-sulfanylphenyl)methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(4-amino-3-sulfanylphenyl)methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(4-amino-3-sulfanylphenyl)methyl]cyclopropane-1-carbonitrile is N#CC1(Cc2ccc(N)c(S)c2)CC1.
What is the InChIKey of 1-[(4-amino-3-sulfanylphenyl)methyl]cyclopropane-1-carbonitrile?
The InChIKey is ANIJQBSXFSEFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c12-7-11(3-4-11)6-8-1-2-9(13)10(14)5-8/h1-2,5,14H,3-4,6,13H2.
What are the key properties of 1-[(4-amino-3-sulfanylphenyl)methyl]cyclopropane-1-carbonitrile?
1-[(4-amino-3-sulfanylphenyl)methyl]cyclopropane-1-carbonitrile has a molecular weight of 204.30 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-3-sulfanylphenyl)methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 116998439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).