N-(3-methoxypropyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]propanediamide

C15H21N3O3S — CID 6369097

IUPACN-(3-methoxypropyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]propanediamide
SMILESCOCCCNC(=O)CC(=O)N/N=C\c1ccc(SC)cc1
InChIInChI=1S/C15H21N3O3S/c1-21-9-3-8-16-14(19)10-15(20)18-17-11-12-4-6-13(22-2)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H,16,19)(H,18,20)/b17-11-
InChIKeyKNUWZKBSBJJHLN-BOPFTXTBSA-N
MW323.42 g/mol
LogP1.40
Rot. Bonds9

About N-(3-methoxypropyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]propanediamide

N-(3-methoxypropyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]propanediamide (PubChem CID 6369097) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is N-(3-methoxypropyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]propanediamide
PubChem CID6369097
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC NameN-(3-methoxypropyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]propanediamide
SMILESCOCCCNC(=O)CC(=O)N/N=C\c1ccc(SC)cc1
InChIInChI=1S/C15H21N3O3S/c1-21-9-3-8-16-14(19)10-15(20)18-17-11-12-4-6-13(22-2)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H,16,19)(H,18,20)/b17-11-
InChIKeyKNUWZKBSBJJHLN-BOPFTXTBSA-N
XLogP1.40
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxypropyl)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]oxamide
CID 21212746
N-(3-methoxypropyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]oxamide
CID 40558004
N,N'-bis[(4-methylsulfanylphenyl)methylideneamino]pentanediamide
CID 4990030
N'-[(4-chlorophenyl)methylideneamino]-N-(2-methoxyethyl)propanediamide
CID 4174903
N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enylpropanediamide
CID 94847475
methyl 4-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate
CID 3105043
N'-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(2-methoxyethyl)propanediamide
CID 6164634
N-(4-fluorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide
CID 4218868
N-(3-methoxypropyl)-N'-[(E)-(4-methylphenyl)methylideneamino]oxamide
CID 46741726
N-(4-chlorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide
CID 5145902
2-(4-methoxyphenoxy)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 5426289
2-(4-methoxyanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 5427968

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]propanediamide?
The IUPAC name of N-(3-methoxypropyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]propanediamide (CID 6369097) is N-(3-methoxypropyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]propanediamide.
What is the SMILES notation for N-(3-methoxypropyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]propanediamide?
The canonical SMILES for N-(3-methoxypropyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]propanediamide is COCCCNC(=O)CC(=O)N/N=C\c1ccc(SC)cc1.
What is the InChIKey of N-(3-methoxypropyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]propanediamide?
The InChIKey is KNUWZKBSBJJHLN-BOPFTXTBSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-21-9-3-8-16-14(19)10-15(20)18-17-11-12-4-6-13(22-2)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H,16,19)(H,18,20)/b17-11-.
What are the key properties of N-(3-methoxypropyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]propanediamide?
N-(3-methoxypropyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]propanediamide has a molecular weight of 323.42 g/mol, XLogP of 1.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]propanediamide is sourced from PubChem (CID 6369097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).