1-cyano-N-[4-(dimethylamino)phenyl]-N-prop-2-enylmethanethioamide

C13H15N3S — CID 165346053

IUPAC1-cyano-N-[4-(dimethylamino)phenyl]-N-prop-2-enylmethanethioamide
SMILESC=CCN(C(=S)C#N)c1ccc(N(C)C)cc1
InChIInChI=1S/C13H15N3S/c1-4-9-16(13(17)10-14)12-7-5-11(6-8-12)15(2)3/h4-8H,1,9H2,2-3H3
InChIKeyXHFJNGMRGXXRCJ-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.60
Rot. Bonds4

About 1-cyano-N-[4-(dimethylamino)phenyl]-N-prop-2-enylmethanethioamide

1-cyano-N-[4-(dimethylamino)phenyl]-N-prop-2-enylmethanethioamide (PubChem CID 165346053) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 1-cyano-N-[4-(dimethylamino)phenyl]-N-prop-2-enylmethanethioamide.

Molecular Properties

Compound Name1-cyano-N-[4-(dimethylamino)phenyl]-N-prop-2-enylmethanethioamide
PubChem CID165346053
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name1-cyano-N-[4-(dimethylamino)phenyl]-N-prop-2-enylmethanethioamide
SMILESC=CCN(C(=S)C#N)c1ccc(N(C)C)cc1
InChIInChI=1S/C13H15N3S/c1-4-9-16(13(17)10-14)12-7-5-11(6-8-12)15(2)3/h4-8H,1,9H2,2-3H3
InChIKeyXHFJNGMRGXXRCJ-UHFFFAOYSA-N
XLogP2.60
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[4-(dimethylamino)phenyl]-N-prop-2-enylmethanethioamide?
The IUPAC name of 1-cyano-N-[4-(dimethylamino)phenyl]-N-prop-2-enylmethanethioamide (CID 165346053) is 1-cyano-N-[4-(dimethylamino)phenyl]-N-prop-2-enylmethanethioamide.
What is the SMILES notation for 1-cyano-N-[4-(dimethylamino)phenyl]-N-prop-2-enylmethanethioamide?
The canonical SMILES for 1-cyano-N-[4-(dimethylamino)phenyl]-N-prop-2-enylmethanethioamide is C=CCN(C(=S)C#N)c1ccc(N(C)C)cc1.
What is the InChIKey of 1-cyano-N-[4-(dimethylamino)phenyl]-N-prop-2-enylmethanethioamide?
The InChIKey is XHFJNGMRGXXRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-4-9-16(13(17)10-14)12-7-5-11(6-8-12)15(2)3/h4-8H,1,9H2,2-3H3.
What are the key properties of 1-cyano-N-[4-(dimethylamino)phenyl]-N-prop-2-enylmethanethioamide?
1-cyano-N-[4-(dimethylamino)phenyl]-N-prop-2-enylmethanethioamide has a molecular weight of 245.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[4-(dimethylamino)phenyl]-N-prop-2-enylmethanethioamide is sourced from PubChem (CID 165346053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).