(1S,4S,4aR)-4-(5-butylthiophen-2-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

C21H22N4S — CID 11862508

IUPAC(1S,4S,4aR)-4-(5-butylthiophen-2-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C2=CCCC[C@@H]2[C@H](c2ccc(CCCC)s2)C1(C#N)C#N
InChIInChI=1S/C21H22N4S/c1-2-3-6-14-9-10-18(26-14)19-16-8-5-4-7-15(16)17(11-22)20(25)21(19,12-23)13-24/h7,9-10,16-17,19,25H,2-6,8H2,1H3/b25-20+/t16-,17-,19+/m0/s1
InChIKeyCNYTVIYXIBENDD-PAVNWRKCSA-N
MW362.50 g/mol
LogP5.11
Rot. Bonds4

About (1S,4S,4aR)-4-(5-butylthiophen-2-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

(1S,4S,4aR)-4-(5-butylthiophen-2-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (PubChem CID 11862508) has the molecular formula C21H22N4S and a molecular weight of 362.50 g/mol. Its IUPAC name is (1S,4S,4aR)-4-(5-butylthiophen-2-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(1S,4S,4aR)-4-(5-butylthiophen-2-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
PubChem CID11862508
Molecular FormulaC21H22N4S
Molecular Weight362.50 g/mol
Exact Mass362.16
IUPAC Name(1S,4S,4aR)-4-(5-butylthiophen-2-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C2=CCCC[C@@H]2[C@H](c2ccc(CCCC)s2)C1(C#N)C#N
InChIInChI=1S/C21H22N4S/c1-2-3-6-14-9-10-18(26-14)19-16-8-5-4-7-15(16)17(11-22)20(25)21(19,12-23)13-24/h7,9-10,16-17,19,25H,2-6,8H2,1H3/b25-20+/t16-,17-,19+/m0/s1
InChIKeyCNYTVIYXIBENDD-PAVNWRKCSA-N
XLogP5.11
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.50
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,4aR)-4-(5-butylthiophen-2-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (1S,4S,4aR)-4-(5-butylthiophen-2-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (CID 11862508) is (1S,4S,4aR)-4-(5-butylthiophen-2-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (1S,4S,4aR)-4-(5-butylthiophen-2-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (1S,4S,4aR)-4-(5-butylthiophen-2-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is [H]/N=C1\[C@@H](C#N)C2=CCCC[C@@H]2[C@H](c2ccc(CCCC)s2)C1(C#N)C#N.
What is the InChIKey of (1S,4S,4aR)-4-(5-butylthiophen-2-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The InChIKey is CNYTVIYXIBENDD-PAVNWRKCSA-N. The full InChI is InChI=1S/C21H22N4S/c1-2-3-6-14-9-10-18(26-14)19-16-8-5-4-7-15(16)17(11-22)20(25)21(19,12-23)13-24/h7,9-10,16-17,19,25H,2-6,8H2,1H3/b25-20+/t16-,17-,19+/m0/s1.
What are the key properties of (1S,4S,4aR)-4-(5-butylthiophen-2-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
(1S,4S,4aR)-4-(5-butylthiophen-2-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile has a molecular weight of 362.50 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,4aR)-4-(5-butylthiophen-2-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 11862508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).