(E)-2-aminosulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile

C15H21N3S — CID 145041393

IUPAC(E)-2-aminosulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile
SMILESCCCN(CCC)c1ccc(/C=C(\C#N)SN)cc1
InChIInChI=1S/C15H21N3S/c1-3-9-18(10-4-2)14-7-5-13(6-8-14)11-15(12-16)19-17/h5-8,11H,3-4,9-10,17H2,1-2H3/b15-11+
InChIKeyVFDNMQKEIZYSOO-RVDMUPIBSA-N
MW275.42 g/mol
LogP3.78
Rot. Bonds7

About (E)-2-aminosulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile

(E)-2-aminosulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile (PubChem CID 145041393) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is (E)-2-aminosulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-aminosulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile
PubChem CID145041393
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name(E)-2-aminosulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile
SMILESCCCN(CCC)c1ccc(/C=C(\C#N)SN)cc1
InChIInChI=1S/C15H21N3S/c1-3-9-18(10-4-2)14-7-5-13(6-8-14)11-15(12-16)19-17/h5-8,11H,3-4,9-10,17H2,1-2H3/b15-11+
InChIKeyVFDNMQKEIZYSOO-RVDMUPIBSA-N
XLogP3.78
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile
CID 144928134
2-[(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoyl]oxypropyl (E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoate
CID 71260623
1-N,1-N,4-N,4-N-tetrapropylbenzene-1,4-diamine
CID 70004923
(2Z)-3-amino-2-[[4-(dipropylamino)phenyl]methylidene]butanenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane
CID 144927850
(E)-1-cyano-2-[4-(dipropylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)ethenesulfonamide
CID 158433107
(E)-1-cyano-2-[4-(dipropylamino)phenyl]prop-1-ene-1-sulfinamide
CID 118401046
(E)-2-cyano-3-[4-(dipropylamino)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 7988088
2,3-bis[[4-(dibutylamino)phenyl]methylideneamino]but-2-enedinitrile
CID 71374741
(Z)-3-[4-(diethylamino)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 91740452
(E)-3-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-2-methylsulfanylprop-2-enenitrile
CID 153371579
4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline
CID 23276210
4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline
CID 139198470

Frequently Asked Questions

What is the IUPAC name of (E)-2-aminosulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-aminosulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile (CID 145041393) is (E)-2-aminosulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-aminosulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-aminosulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile is CCCN(CCC)c1ccc(/C=C(\C#N)SN)cc1.
What is the InChIKey of (E)-2-aminosulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile?
The InChIKey is VFDNMQKEIZYSOO-RVDMUPIBSA-N. The full InChI is InChI=1S/C15H21N3S/c1-3-9-18(10-4-2)14-7-5-13(6-8-14)11-15(12-16)19-17/h5-8,11H,3-4,9-10,17H2,1-2H3/b15-11+.
What are the key properties of (E)-2-aminosulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile?
(E)-2-aminosulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile has a molecular weight of 275.42 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-aminosulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile is sourced from PubChem (CID 145041393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).