(E)-1-cyano-2-[4-(dipropylamino)phenyl]prop-1-ene-1-sulfinamide

C16H23N3OS — CID 118401046

IUPAC(E)-1-cyano-2-[4-(dipropylamino)phenyl]prop-1-ene-1-sulfinamide
SMILESCCCN(CCC)c1ccc(/C(C)=C(\C#N)S(N)=O)cc1
InChIInChI=1S/C16H23N3OS/c1-4-10-19(11-5-2)15-8-6-14(7-9-15)13(3)16(12-17)21(18)20/h6-9H,4-5,10-11,18H2,1-3H3/b16-13+
InChIKeyZPPPTKDRIBIEEG-DTQAZKPQSA-N
MW305.45 g/mol
LogP3.19
Rot. Bonds7

About (E)-1-cyano-2-[4-(dipropylamino)phenyl]prop-1-ene-1-sulfinamide

(E)-1-cyano-2-[4-(dipropylamino)phenyl]prop-1-ene-1-sulfinamide (PubChem CID 118401046) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is (E)-1-cyano-2-[4-(dipropylamino)phenyl]prop-1-ene-1-sulfinamide.

Molecular Properties

Compound Name(E)-1-cyano-2-[4-(dipropylamino)phenyl]prop-1-ene-1-sulfinamide
PubChem CID118401046
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name(E)-1-cyano-2-[4-(dipropylamino)phenyl]prop-1-ene-1-sulfinamide
SMILESCCCN(CCC)c1ccc(/C(C)=C(\C#N)S(N)=O)cc1
InChIInChI=1S/C16H23N3OS/c1-4-10-19(11-5-2)15-8-6-14(7-9-15)13(3)16(12-17)21(18)20/h6-9H,4-5,10-11,18H2,1-3H3/b16-13+
InChIKeyZPPPTKDRIBIEEG-DTQAZKPQSA-N
XLogP3.19
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N,4-N,4-N-tetrapropylbenzene-1,4-diamine
CID 70004923
4-(dipropylamino)benzenesulfinic acid
CID 155424665
(E)-2-aminosulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile
CID 145041393
4-N,4-N-dipropylbenzene-1,4-diamine
CID 10219779
4-bromo-N,N-dipropylaniline
CID 10445113
[4-[4-(dipropylamino)phenoxy]carbonylphenyl] 4-acetyloxybenzoate
CID 122542341
propan-2-yl 4-(dipropylamino)benzoate
CID 139770172
2-[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 19010194
2-[4-(dipropylamino)phenyl]benzonitrile
CID 118401021
4-(dipropylamino)-2-fluorobenzonitrile
CID 115366969
N,N-dipropyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline
CID 59086832
ethane;4-methyl-N,N-dipropylaniline
CID 143993396

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-2-[4-(dipropylamino)phenyl]prop-1-ene-1-sulfinamide?
The IUPAC name of (E)-1-cyano-2-[4-(dipropylamino)phenyl]prop-1-ene-1-sulfinamide (CID 118401046) is (E)-1-cyano-2-[4-(dipropylamino)phenyl]prop-1-ene-1-sulfinamide.
What is the SMILES notation for (E)-1-cyano-2-[4-(dipropylamino)phenyl]prop-1-ene-1-sulfinamide?
The canonical SMILES for (E)-1-cyano-2-[4-(dipropylamino)phenyl]prop-1-ene-1-sulfinamide is CCCN(CCC)c1ccc(/C(C)=C(\C#N)S(N)=O)cc1.
What is the InChIKey of (E)-1-cyano-2-[4-(dipropylamino)phenyl]prop-1-ene-1-sulfinamide?
The InChIKey is ZPPPTKDRIBIEEG-DTQAZKPQSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-4-10-19(11-5-2)15-8-6-14(7-9-15)13(3)16(12-17)21(18)20/h6-9H,4-5,10-11,18H2,1-3H3/b16-13+.
What are the key properties of (E)-1-cyano-2-[4-(dipropylamino)phenyl]prop-1-ene-1-sulfinamide?
(E)-1-cyano-2-[4-(dipropylamino)phenyl]prop-1-ene-1-sulfinamide has a molecular weight of 305.45 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-2-[4-(dipropylamino)phenyl]prop-1-ene-1-sulfinamide is sourced from PubChem (CID 118401046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).