N-tert-butyl-3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide

C21H31IN4OS — CID 111899450

IUPACN-tert-butyl-3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCc1ccc(C)s1.I
InChIInChI=1S/C21H30N4OS.HI/c1-6-22-20(24-14-18-11-10-15(2)27-18)23-13-16-8-7-9-17(12-16)19(26)25-21(3,4)5;/h7-12H,6,13-14H2,1-5H3,(H,25,26)(H2,22,23,24);1H
InChIKeyMEFAUFLRWLFHEE-UHFFFAOYSA-N
MW514.48 g/mol
LogP4.46
Rot. Bonds6

About N-tert-butyl-3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide

N-tert-butyl-3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111899450) has the molecular formula C21H31IN4OS and a molecular weight of 514.48 g/mol. Its IUPAC name is N-tert-butyl-3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111899450
Molecular FormulaC21H31IN4OS
Molecular Weight514.48 g/mol
Exact Mass514.13
IUPAC NameN-tert-butyl-3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCc1ccc(C)s1.I
InChIInChI=1S/C21H30N4OS.HI/c1-6-22-20(24-14-18-11-10-15(2)27-18)23-13-16-8-7-9-17(12-16)19(26)25-21(3,4)5;/h7-12H,6,13-14H2,1-5H3,(H,25,26)(H2,22,23,24);1H
InChIKeyMEFAUFLRWLFHEE-UHFFFAOYSA-N
XLogP4.46
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-tert-butyl-3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111899450) is N-tert-butyl-3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-tert-butyl-3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCc1ccc(C)s1.I.
What is the InChIKey of N-tert-butyl-3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is MEFAUFLRWLFHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS.HI/c1-6-22-20(24-14-18-11-10-15(2)27-18)23-13-16-8-7-9-17(12-16)19(26)25-21(3,4)5;/h7-12H,6,13-14H2,1-5H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of N-tert-butyl-3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
N-tert-butyl-3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 514.48 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111899450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).