(Z)-3-cyclopropyl-2-(4-sulfanylpiperazine-1-carbonyl)prop-2-enenitrile

C11H15N3OS — CID 167091645

IUPAC(Z)-3-cyclopropyl-2-(4-sulfanylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/C1CC1)C(=O)N1CCN(S)CC1
InChIInChI=1S/C11H15N3OS/c12-8-10(7-9-1-2-9)11(15)13-3-5-14(16)6-4-13/h7,9,16H,1-6H2/b10-7-
InChIKeyUAUCUFKYLPLFPB-YFHOEESVSA-N
MW237.33 g/mol
LogP0.84
Rot. Bonds2

About (Z)-3-cyclopropyl-2-(4-sulfanylpiperazine-1-carbonyl)prop-2-enenitrile

(Z)-3-cyclopropyl-2-(4-sulfanylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 167091645) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is (Z)-3-cyclopropyl-2-(4-sulfanylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-cyclopropyl-2-(4-sulfanylpiperazine-1-carbonyl)prop-2-enenitrile
PubChem CID167091645
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name(Z)-3-cyclopropyl-2-(4-sulfanylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/C1CC1)C(=O)N1CCN(S)CC1
InChIInChI=1S/C11H15N3OS/c12-8-10(7-9-1-2-9)11(15)13-3-5-14(16)6-4-13/h7,9,16H,1-6H2/b10-7-
InChIKeyUAUCUFKYLPLFPB-YFHOEESVSA-N
XLogP0.84
TPSA47.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 146681972
(Z)-3-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 118234163
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(methylamino)prop-2-enenitrile
CID 108841175
(Z)-3-(cyclopropylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862405
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile
CID 108861889
(E)-N-tert-butyl-2-cyano-3-cyclopropylprop-2-enamide
CID 176757814
1-[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108862046
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-piperidin-1-ylprop-2-enenitrile
CID 108861890
(E)-3-cyclopropyl-2-[4-[6-fluoro-3-(4-methylsulfinylpiperazine-1-carbonyl)quinolin-4-yl]piperazine-1-carbonyl]prop-2-enenitrile
CID 142581270
(Z)-3-(4-formylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831943
(Z)-3-(3-methylpiperidin-1-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862307
N-[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108862047

Frequently Asked Questions

What is the IUPAC name of (Z)-3-cyclopropyl-2-(4-sulfanylpiperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-cyclopropyl-2-(4-sulfanylpiperazine-1-carbonyl)prop-2-enenitrile (CID 167091645) is (Z)-3-cyclopropyl-2-(4-sulfanylpiperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-cyclopropyl-2-(4-sulfanylpiperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-cyclopropyl-2-(4-sulfanylpiperazine-1-carbonyl)prop-2-enenitrile is N#C/C(=C/C1CC1)C(=O)N1CCN(S)CC1.
What is the InChIKey of (Z)-3-cyclopropyl-2-(4-sulfanylpiperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is UAUCUFKYLPLFPB-YFHOEESVSA-N. The full InChI is InChI=1S/C11H15N3OS/c12-8-10(7-9-1-2-9)11(15)13-3-5-14(16)6-4-13/h7,9,16H,1-6H2/b10-7-.
What are the key properties of (Z)-3-cyclopropyl-2-(4-sulfanylpiperazine-1-carbonyl)prop-2-enenitrile?
(Z)-3-cyclopropyl-2-(4-sulfanylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 237.33 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-cyclopropyl-2-(4-sulfanylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 167091645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).