N-ethyl-3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide

C19H27N5OS — CID 111932200

IUPACN-ethyl-3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NCCc2csc(C)n2)c1
InChIInChI=1S/C19H27N5OS/c1-4-20-18(25)16-8-6-7-15(11-16)12-23-19(21-5-2)22-10-9-17-13-26-14(3)24-17/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H,20,25)(H2,21,22,23)
InChIKeyMCIQJSHTEYFAAF-UHFFFAOYSA-N
MW373.53 g/mol
LogP2.50
Rot. Bonds8

About N-ethyl-3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide

N-ethyl-3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide (PubChem CID 111932200) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is N-ethyl-3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide
PubChem CID111932200
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC NameN-ethyl-3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NCCc2csc(C)n2)c1
InChIInChI=1S/C19H27N5OS/c1-4-20-18(25)16-8-6-7-15(11-16)12-23-19(21-5-2)22-10-9-17-13-26-14(3)24-17/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H,20,25)(H2,21,22,23)
InChIKeyMCIQJSHTEYFAAF-UHFFFAOYSA-N
XLogP2.50
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110954784
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934356
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932599
1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934516
N-[3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111934743
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111243977
3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111649135
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111131669
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111201053
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 84584019
3,4-dichloro-N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111932191
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933729

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of N-ethyl-3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide (CID 111932200) is N-ethyl-3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for N-ethyl-3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide is CCNC(=O)c1cccc(C/N=C(\NCC)NCCc2csc(C)n2)c1.
What is the InChIKey of N-ethyl-3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide?
The InChIKey is MCIQJSHTEYFAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-4-20-18(25)16-8-6-7-15(11-16)12-23-19(21-5-2)22-10-9-17-13-26-14(3)24-17/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H,20,25)(H2,21,22,23).
What are the key properties of N-ethyl-3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide?
N-ethyl-3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide has a molecular weight of 373.53 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111932200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).