1-N,4-N-bis[(E)-3-sulfanylbutan-2-ylideneamino]benzene-1,4-dicarboxamide

C16H22N4O2S2 — CID 170442826

IUPAC1-N,4-N-bis[(E)-3-sulfanylbutan-2-ylideneamino]benzene-1,4-dicarboxamide
SMILESC/C(=N\NC(=O)c1ccc(C(=O)N/N=C(\C)C(C)S)cc1)C(C)S
InChIInChI=1S/C16H22N4O2S2/c1-9(11(3)23)17-19-15(21)13-5-7-14(8-6-13)16(22)20-18-10(2)12(4)24/h5-8,11-12,23-24H,1-4H3,(H,19,21)(H,20,22)/b17-9+,18-10+
InChIKeyKKZDUSUMRFVZRQ-BEQMOXJMSA-N
MW366.51 g/mol
LogP2.53
Rot. Bonds6

About 1-N,4-N-bis[(E)-3-sulfanylbutan-2-ylideneamino]benzene-1,4-dicarboxamide

1-N,4-N-bis[(E)-3-sulfanylbutan-2-ylideneamino]benzene-1,4-dicarboxamide (PubChem CID 170442826) has the molecular formula C16H22N4O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-N,4-N-bis[(E)-3-sulfanylbutan-2-ylideneamino]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[(E)-3-sulfanylbutan-2-ylideneamino]benzene-1,4-dicarboxamide
PubChem CID170442826
Molecular FormulaC16H22N4O2S2
Molecular Weight366.51 g/mol
Exact Mass366.12
IUPAC Name1-N,4-N-bis[(E)-3-sulfanylbutan-2-ylideneamino]benzene-1,4-dicarboxamide
SMILESC/C(=N\NC(=O)c1ccc(C(=O)N/N=C(\C)C(C)S)cc1)C(C)S
InChIInChI=1S/C16H22N4O2S2/c1-9(11(3)23)17-19-15(21)13-5-7-14(8-6-13)16(22)20-18-10(2)12(4)24/h5-8,11-12,23-24H,1-4H3,(H,19,21)(H,20,22)/b17-9+,18-10+
InChIKeyKKZDUSUMRFVZRQ-BEQMOXJMSA-N
XLogP2.53
TPSA82.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-(3-methylbutan-2-ylideneamino)benzamide
CID 4131322
4-ethoxy-N-(3-methylbutan-2-ylideneamino)benzamide
CID 4315276
N-[(E)-1,1-diphenylpropan-2-ylideneamino]benzamide
CID 54785289
N-[(E)-1,1-diphenylpropan-2-ylideneamino]-4-phenylbenzamide
CID 54785301
4-fluoro-N-(propan-2-ylideneamino)benzamide
CID 847533
ethyl (2S,3Z)-3-[(4-acetamidobenzoyl)hydrazinylidene]-2-methylbutanoate
CID 40557705
N-[1-(4-fluorophenyl)ethylideneamino]-4-propan-2-ylbenzamide
CID 5112847
4-bromo-N-(4-methylpentan-2-ylideneamino)benzamide
CID 3098198
1-N,4-N-bis[1-(4-aminophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 4998105
1-N,4-N-bis[(E)-1-(4-chlorophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 5338733
N-(1-aminoethylideneamino)-4-fluorobenzamide
CID 86065871
N-[(Z)-4-methylpentan-2-ylideneamino]benzamide
CID 6030985

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(E)-3-sulfanylbutan-2-ylideneamino]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[(E)-3-sulfanylbutan-2-ylideneamino]benzene-1,4-dicarboxamide (CID 170442826) is 1-N,4-N-bis[(E)-3-sulfanylbutan-2-ylideneamino]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[(E)-3-sulfanylbutan-2-ylideneamino]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[(E)-3-sulfanylbutan-2-ylideneamino]benzene-1,4-dicarboxamide is C/C(=N\NC(=O)c1ccc(C(=O)N/N=C(\C)C(C)S)cc1)C(C)S.
What is the InChIKey of 1-N,4-N-bis[(E)-3-sulfanylbutan-2-ylideneamino]benzene-1,4-dicarboxamide?
The InChIKey is KKZDUSUMRFVZRQ-BEQMOXJMSA-N. The full InChI is InChI=1S/C16H22N4O2S2/c1-9(11(3)23)17-19-15(21)13-5-7-14(8-6-13)16(22)20-18-10(2)12(4)24/h5-8,11-12,23-24H,1-4H3,(H,19,21)(H,20,22)/b17-9+,18-10+.
What are the key properties of 1-N,4-N-bis[(E)-3-sulfanylbutan-2-ylideneamino]benzene-1,4-dicarboxamide?
1-N,4-N-bis[(E)-3-sulfanylbutan-2-ylideneamino]benzene-1,4-dicarboxamide has a molecular weight of 366.51 g/mol, XLogP of 2.53, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(E)-3-sulfanylbutan-2-ylideneamino]benzene-1,4-dicarboxamide is sourced from PubChem (CID 170442826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).