3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]-N-propylbenzamide

C19H32N4OS — CID 111609314

IUPAC3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C/N=C(\NCC)NCC(C)(C)SC)c1
InChIInChI=1S/C19H32N4OS/c1-6-11-21-17(24)16-10-8-9-15(12-16)13-22-18(20-7-2)23-14-19(3,4)25-5/h8-10,12H,6-7,11,13-14H2,1-5H3,(H,21,24)(H2,20,22,23)
InChIKeyZKBUIKAQVFQGKM-UHFFFAOYSA-N
MW364.56 g/mol
LogP3.02
Rot. Bonds9

About 3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]-N-propylbenzamide

3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]-N-propylbenzamide (PubChem CID 111609314) has the molecular formula C19H32N4OS and a molecular weight of 364.56 g/mol. Its IUPAC name is 3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]-N-propylbenzamide
PubChem CID111609314
Molecular FormulaC19H32N4OS
Molecular Weight364.56 g/mol
Exact Mass364.23
IUPAC Name3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C/N=C(\NCC)NCC(C)(C)SC)c1
InChIInChI=1S/C19H32N4OS/c1-6-11-21-17(24)16-10-8-9-15(12-16)13-22-18(20-7-2)23-14-19(3,4)25-5/h8-10,12H,6-7,11,13-14H2,1-5H3,(H,21,24)(H2,20,22,23)
InChIKeyZKBUIKAQVFQGKM-UHFFFAOYSA-N
XLogP3.02
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 53.02
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'}

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Related Compounds

N-ethyl-3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111610585
3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111609765
3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111179415
tert-butyl N-[2-[[N-ethyl-N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884862
3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111365800
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111135062
3-[2-[[N-ethyl-N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668018
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111611522
3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111362791
3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111343259
N-ethyl-2-[3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111611781
3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111257024

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]-N-propylbenzamide?
The IUPAC name of 3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]-N-propylbenzamide (CID 111609314) is 3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]-N-propylbenzamide.
What is the SMILES notation for 3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]-N-propylbenzamide?
The canonical SMILES for 3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]-N-propylbenzamide is CCCNC(=O)c1cccc(C/N=C(\NCC)NCC(C)(C)SC)c1.
What is the InChIKey of 3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]-N-propylbenzamide?
The InChIKey is ZKBUIKAQVFQGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4OS/c1-6-11-21-17(24)16-10-8-9-15(12-16)13-22-18(20-7-2)23-14-19(3,4)25-5/h8-10,12H,6-7,11,13-14H2,1-5H3,(H,21,24)(H2,20,22,23).
What are the key properties of 3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]-N-propylbenzamide?
3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]-N-propylbenzamide has a molecular weight of 364.56 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]-N-propylbenzamide is sourced from PubChem (CID 111609314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).