[1-amino-3-(4-cyanophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid

C11H11N3O2S — CID 139301066

IUPAC[1-amino-3-(4-cyanophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid
SMILESN#Cc1ccc(CC(NC(=O)O)C(N)=S)cc1
InChIInChI=1S/C11H11N3O2S/c12-6-8-3-1-7(2-4-8)5-9(10(13)17)14-11(15)16/h1-4,9,14H,5H2,(H2,13,17)(H,15,16)
InChIKeyZMRCQBSNXZDKNZ-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.02
Rot. Bonds4

About [1-amino-3-(4-cyanophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid

[1-amino-3-(4-cyanophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid (PubChem CID 139301066) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is [1-amino-3-(4-cyanophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-amino-3-(4-cyanophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid
PubChem CID139301066
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name[1-amino-3-(4-cyanophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid
SMILESN#Cc1ccc(CC(NC(=O)O)C(N)=S)cc1
InChIInChI=1S/C11H11N3O2S/c12-6-8-3-1-7(2-4-8)5-9(10(13)17)14-11(15)16/h1-4,9,14H,5H2,(H2,13,17)(H,15,16)
InChIKeyZMRCQBSNXZDKNZ-UHFFFAOYSA-N
XLogP1.02
TPSA99.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid
CID 130300502
[(2R)-1-amino-3-(4-cyanophenyl)propan-2-yl]carbamic acid
CID 129188135
ethyl 2-acetamido-3-(4-cyanophenyl)propanoate
CID 10869023
[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid
CID 146559463
(2S)-2-anilino-3-(4-cyanophenyl)propanoic acid
CID 164898714
N-[(2S)-1-amino-3-phenyl-1-sulfanylidenepropan-2-yl]benzamide
CID 125464830
ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
CID 124632195
N-[(2R)-1-amino-3-phenyl-1-sulfanylidenepropan-2-yl]benzamide
CID 125464831
2-cyano-3-(4-cyanophenyl)propanoic acid
CID 91646199
[(carboxyamino)-(4-cyanophenyl)methyl]carbamic acid
CID 90310855
(2R)-4-amino-2-[(4-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107827471
(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid
CID 1491108

Frequently Asked Questions

What is the IUPAC name of [1-amino-3-(4-cyanophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid?
The IUPAC name of [1-amino-3-(4-cyanophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid (CID 139301066) is [1-amino-3-(4-cyanophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid.
What is the SMILES notation for [1-amino-3-(4-cyanophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid?
The canonical SMILES for [1-amino-3-(4-cyanophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid is N#Cc1ccc(CC(NC(=O)O)C(N)=S)cc1.
What is the InChIKey of [1-amino-3-(4-cyanophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid?
The InChIKey is ZMRCQBSNXZDKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c12-6-8-3-1-7(2-4-8)5-9(10(13)17)14-11(15)16/h1-4,9,14H,5H2,(H2,13,17)(H,15,16).
What are the key properties of [1-amino-3-(4-cyanophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid?
[1-amino-3-(4-cyanophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid has a molecular weight of 249.30 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-(4-cyanophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid is sourced from PubChem (CID 139301066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).