(Z)-2-cyano-N-(dimethylaminomethylidene)-3-(4-phenylpiperidin-1-yl)but-2-enethioamide

C19H24N4S — CID 86615186

IUPAC(Z)-2-cyano-N-(dimethylaminomethylidene)-3-(4-phenylpiperidin-1-yl)but-2-enethioamide
SMILESC/C(=C(\C#N)C(=S)/N=C/N(C)C)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C19H24N4S/c1-15(18(13-20)19(24)21-14-22(2)3)23-11-9-17(10-12-23)16-7-5-4-6-8-16/h4-8,14,17H,9-12H2,1-3H3/b18-15-,21-14+
InChIKeyINIONWFWSRYCKU-KRHLCDIDSA-N
MW340.50 g/mol
LogP3.58
Rot. Bonds4

About (Z)-2-cyano-N-(dimethylaminomethylidene)-3-(4-phenylpiperidin-1-yl)but-2-enethioamide

(Z)-2-cyano-N-(dimethylaminomethylidene)-3-(4-phenylpiperidin-1-yl)but-2-enethioamide (PubChem CID 86615186) has the molecular formula C19H24N4S and a molecular weight of 340.50 g/mol. Its IUPAC name is (Z)-2-cyano-N-(dimethylaminomethylidene)-3-(4-phenylpiperidin-1-yl)but-2-enethioamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(dimethylaminomethylidene)-3-(4-phenylpiperidin-1-yl)but-2-enethioamide
PubChem CID86615186
Molecular FormulaC19H24N4S
Molecular Weight340.50 g/mol
Exact Mass340.17
IUPAC Name(Z)-2-cyano-N-(dimethylaminomethylidene)-3-(4-phenylpiperidin-1-yl)but-2-enethioamide
SMILESC/C(=C(\C#N)C(=S)/N=C/N(C)C)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C19H24N4S/c1-15(18(13-20)19(24)21-14-22(2)3)23-11-9-17(10-12-23)16-7-5-4-6-8-16/h4-8,14,17H,9-12H2,1-3H3/b18-15-,21-14+
InChIKeyINIONWFWSRYCKU-KRHLCDIDSA-N
XLogP3.58
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-phenylpiperidine-1-carbothioic S-acid
CID 174725157
N-methoxy-N-methyl-4-phenylpiperidine-1-carboxamide
CID 139678223
N',4-diphenylpiperidine-1-carboximidamide
CID 70452820
(3S)-N-methyl-3-phenylpyrrolidine-1-carbothioamide
CID 134367750
(E)-4-phenyl-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile
CID 154587140
[2-(3-methylphenyl)-1-(4-phenylpiperidin-1-yl)ethylidene]cyanamide
CID 110187270
(1-methylpiperidin-4-yl)-(4-phenylpiperidin-1-yl)methanone
CID 91806523
N-methyl-N-[[[(methylideneamino)-(4-phenylpiperidin-1-yl)methylidene]amino]methyl]acetamide
CID 163604267
1-isocyanato-4-phenylpiperidine
CID 141060435
2-bromo-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 107905122
2,2-dimethyl-1-(4-phenylpiperidin-1-yl)but-3-en-1-one
CID 139215922
N,2-dimethyl-N-(4-phenylpiperidin-1-yl)propanamide
CID 67402424

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(dimethylaminomethylidene)-3-(4-phenylpiperidin-1-yl)but-2-enethioamide?
The IUPAC name of (Z)-2-cyano-N-(dimethylaminomethylidene)-3-(4-phenylpiperidin-1-yl)but-2-enethioamide (CID 86615186) is (Z)-2-cyano-N-(dimethylaminomethylidene)-3-(4-phenylpiperidin-1-yl)but-2-enethioamide.
What is the SMILES notation for (Z)-2-cyano-N-(dimethylaminomethylidene)-3-(4-phenylpiperidin-1-yl)but-2-enethioamide?
The canonical SMILES for (Z)-2-cyano-N-(dimethylaminomethylidene)-3-(4-phenylpiperidin-1-yl)but-2-enethioamide is C/C(=C(\C#N)C(=S)/N=C/N(C)C)N1CCC(c2ccccc2)CC1.
What is the InChIKey of (Z)-2-cyano-N-(dimethylaminomethylidene)-3-(4-phenylpiperidin-1-yl)but-2-enethioamide?
The InChIKey is INIONWFWSRYCKU-KRHLCDIDSA-N. The full InChI is InChI=1S/C19H24N4S/c1-15(18(13-20)19(24)21-14-22(2)3)23-11-9-17(10-12-23)16-7-5-4-6-8-16/h4-8,14,17H,9-12H2,1-3H3/b18-15-,21-14+.
What are the key properties of (Z)-2-cyano-N-(dimethylaminomethylidene)-3-(4-phenylpiperidin-1-yl)but-2-enethioamide?
(Z)-2-cyano-N-(dimethylaminomethylidene)-3-(4-phenylpiperidin-1-yl)but-2-enethioamide has a molecular weight of 340.50 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(dimethylaminomethylidene)-3-(4-phenylpiperidin-1-yl)but-2-enethioamide is sourced from PubChem (CID 86615186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).