2-isocyano-2-[1-(1-propan-2-ylpiperidin-4-yl)-3-(3-thiomorpholin-4-ylpropyl)imidazolidin-2-ylidene]acetonitrile

C21H34N6S — CID 76603700

IUPAC2-isocyano-2-[1-(1-propan-2-ylpiperidin-4-yl)-3-(3-thiomorpholin-4-ylpropyl)imidazolidin-2-ylidene]acetonitrile
SMILES[C-]#[N+]C(C#N)=C1N(CCCN2CCSCC2)CCN1C1CCN(C(C)C)CC1
InChIInChI=1S/C21H34N6S/c1-18(2)25-9-5-19(6-10-25)27-12-11-26(21(27)20(17-22)23-3)8-4-7-24-13-15-28-16-14-24/h18-19H,4-16H2,1-2H3
InChIKeyBDWUOXZTTPKAIF-UHFFFAOYSA-N
MW402.61 g/mol
LogP2.53
Rot. Bonds6

About 2-isocyano-2-[1-(1-propan-2-ylpiperidin-4-yl)-3-(3-thiomorpholin-4-ylpropyl)imidazolidin-2-ylidene]acetonitrile

2-isocyano-2-[1-(1-propan-2-ylpiperidin-4-yl)-3-(3-thiomorpholin-4-ylpropyl)imidazolidin-2-ylidene]acetonitrile (PubChem CID 76603700) has the molecular formula C21H34N6S and a molecular weight of 402.61 g/mol. Its IUPAC name is 2-isocyano-2-[1-(1-propan-2-ylpiperidin-4-yl)-3-(3-thiomorpholin-4-ylpropyl)imidazolidin-2-ylidene]acetonitrile.

Molecular Properties

Compound Name2-isocyano-2-[1-(1-propan-2-ylpiperidin-4-yl)-3-(3-thiomorpholin-4-ylpropyl)imidazolidin-2-ylidene]acetonitrile
PubChem CID76603700
Molecular FormulaC21H34N6S
Molecular Weight402.61 g/mol
Exact Mass402.26
IUPAC Name2-isocyano-2-[1-(1-propan-2-ylpiperidin-4-yl)-3-(3-thiomorpholin-4-ylpropyl)imidazolidin-2-ylidene]acetonitrile
SMILES[C-]#[N+]C(C#N)=C1N(CCCN2CCSCC2)CCN1C1CCN(C(C)C)CC1
InChIInChI=1S/C21H34N6S/c1-18(2)25-9-5-19(6-10-25)27-12-11-26(21(27)20(17-22)23-3)8-4-7-24-13-15-28-16-14-24/h18-19H,4-16H2,1-2H3
InChIKeyBDWUOXZTTPKAIF-UHFFFAOYSA-N
XLogP2.53
TPSA41.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.61
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-2-[1-(1-propan-2-ylpiperidin-4-yl)-3-(3-thiomorpholin-4-ylpropyl)imidazolidin-2-ylidene]acetonitrile?
The IUPAC name of 2-isocyano-2-[1-(1-propan-2-ylpiperidin-4-yl)-3-(3-thiomorpholin-4-ylpropyl)imidazolidin-2-ylidene]acetonitrile (CID 76603700) is 2-isocyano-2-[1-(1-propan-2-ylpiperidin-4-yl)-3-(3-thiomorpholin-4-ylpropyl)imidazolidin-2-ylidene]acetonitrile.
What is the SMILES notation for 2-isocyano-2-[1-(1-propan-2-ylpiperidin-4-yl)-3-(3-thiomorpholin-4-ylpropyl)imidazolidin-2-ylidene]acetonitrile?
The canonical SMILES for 2-isocyano-2-[1-(1-propan-2-ylpiperidin-4-yl)-3-(3-thiomorpholin-4-ylpropyl)imidazolidin-2-ylidene]acetonitrile is [C-]#[N+]C(C#N)=C1N(CCCN2CCSCC2)CCN1C1CCN(C(C)C)CC1.
What is the InChIKey of 2-isocyano-2-[1-(1-propan-2-ylpiperidin-4-yl)-3-(3-thiomorpholin-4-ylpropyl)imidazolidin-2-ylidene]acetonitrile?
The InChIKey is BDWUOXZTTPKAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6S/c1-18(2)25-9-5-19(6-10-25)27-12-11-26(21(27)20(17-22)23-3)8-4-7-24-13-15-28-16-14-24/h18-19H,4-16H2,1-2H3.
What are the key properties of 2-isocyano-2-[1-(1-propan-2-ylpiperidin-4-yl)-3-(3-thiomorpholin-4-ylpropyl)imidazolidin-2-ylidene]acetonitrile?
2-isocyano-2-[1-(1-propan-2-ylpiperidin-4-yl)-3-(3-thiomorpholin-4-ylpropyl)imidazolidin-2-ylidene]acetonitrile has a molecular weight of 402.61 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-2-[1-(1-propan-2-ylpiperidin-4-yl)-3-(3-thiomorpholin-4-ylpropyl)imidazolidin-2-ylidene]acetonitrile is sourced from PubChem (CID 76603700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).