N-(4-chlorophenyl)-4-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]butanamide

C16H25ClN4OS — CID 111345345

IUPACN-(4-chlorophenyl)-4-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]butanamide
SMILESCCN/C(=N\CCCC(=O)Nc1ccc(Cl)cc1)NCCSC
InChIInChI=1S/C16H25ClN4OS/c1-3-18-16(20-11-12-23-2)19-10-4-5-15(22)21-14-8-6-13(17)7-9-14/h6-9H,3-5,10-12H2,1-2H3,(H,21,22)(H2,18,19,20)
InChIKeyKWDNGETWUBUAFD-UHFFFAOYSA-N
MW356.92 g/mol
LogP2.98
Rot. Bonds9

About N-(4-chlorophenyl)-4-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]butanamide

N-(4-chlorophenyl)-4-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]butanamide (PubChem CID 111345345) has the molecular formula C16H25ClN4OS and a molecular weight of 356.92 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]butanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]butanamide
PubChem CID111345345
Molecular FormulaC16H25ClN4OS
Molecular Weight356.92 g/mol
Exact Mass356.14
IUPAC NameN-(4-chlorophenyl)-4-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]butanamide
SMILESCCN/C(=N\CCCC(=O)Nc1ccc(Cl)cc1)NCCSC
InChIInChI=1S/C16H25ClN4OS/c1-3-18-16(20-11-12-23-2)19-10-4-5-15(22)21-14-8-6-13(17)7-9-14/h6-9H,3-5,10-12H2,1-2H3,(H,21,22)(H2,18,19,20)
InChIKeyKWDNGETWUBUAFD-UHFFFAOYSA-N
XLogP2.98
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.92
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-4-[[ethylamino-(2-methoxyethylamino)methylidene]amino]butanamide;hydroiodide
CID 110940639
N-[2-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928121
N-(4-chlorophenyl)-4-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]butanamide
CID 111699551
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111372373
N-[4-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111628297
ethyl 4-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327517
2-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111985793
N-(4-chlorophenyl)-4-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]butanamide
CID 111706617
N-[4-[2-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111344979
1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
N-(4-chlorophenyl)-4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butanamide;hydroiodide
CID 111616465
N-(4-bromophenyl)-3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propanamide
CID 110976867

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]butanamide?
The IUPAC name of N-(4-chlorophenyl)-4-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]butanamide (CID 111345345) is N-(4-chlorophenyl)-4-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]butanamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]butanamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]butanamide is CCN/C(=N\CCCC(=O)Nc1ccc(Cl)cc1)NCCSC.
What is the InChIKey of N-(4-chlorophenyl)-4-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]butanamide?
The InChIKey is KWDNGETWUBUAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4OS/c1-3-18-16(20-11-12-23-2)19-10-4-5-15(22)21-14-8-6-13(17)7-9-14/h6-9H,3-5,10-12H2,1-2H3,(H,21,22)(H2,18,19,20).
What are the key properties of N-(4-chlorophenyl)-4-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]butanamide?
N-(4-chlorophenyl)-4-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]butanamide has a molecular weight of 356.92 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]butanamide is sourced from PubChem (CID 111345345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).