N-butyl-N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]oxamide

C12H17N3O2S — CID 126010643

IUPACN-butyl-N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]oxamide
SMILESCCCCNC(=O)C(=O)N/N=C\c1ccc(C)s1
InChIInChI=1S/C12H17N3O2S/c1-3-4-7-13-11(16)12(17)15-14-8-10-6-5-9(2)18-10/h5-6,8H,3-4,7H2,1-2H3,(H,13,16)(H,15,17)/b14-8-
InChIKeyWIDKLVKOXZTZBO-ZSOIEALJSA-N
MW267.35 g/mol
LogP1.42
Rot. Bonds5

About N-butyl-N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]oxamide

N-butyl-N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]oxamide (PubChem CID 126010643) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-butyl-N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]oxamide.

Molecular Properties

Compound NameN-butyl-N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]oxamide
PubChem CID126010643
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN-butyl-N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]oxamide
SMILESCCCCNC(=O)C(=O)N/N=C\c1ccc(C)s1
InChIInChI=1S/C12H17N3O2S/c1-3-4-7-13-11(16)12(17)15-14-8-10-6-5-9(2)18-10/h5-6,8H,3-4,7H2,1-2H3,(H,13,16)(H,15,17)/b14-8-
InChIKeyWIDKLVKOXZTZBO-ZSOIEALJSA-N
XLogP1.42
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-ethyl-N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]oxamide
CID 126008179
N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-N-propan-2-yloxamide
CID 9351587
1-methyl-3-[(5-methylthiophen-2-yl)methylideneamino]thiourea
CID 5217488
1-(2-methoxyethyl)-3-[(Z)-(5-methylthiophen-2-yl)methylideneamino]thiourea
CID 6383625
N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-butyloxamide
CID 21231511
1-butyl-3-[4-[(5-methylthiophen-2-yl)methylideneamino]phenyl]sulfonylurea
CID 4988131
N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-3-phenylpropanamide
CID 5418164
2-[2-[(Z)-[[2-(butylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8989551
N-(2,5-dimethylphenyl)-N'-[(5-methylthiophen-2-yl)methylideneamino]butanediamide
CID 3289546
4-methyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5418148
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]hexanamide
CID 6167295
N-butyl-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 8989325

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]oxamide?
The IUPAC name of N-butyl-N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]oxamide (CID 126010643) is N-butyl-N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]oxamide.
What is the SMILES notation for N-butyl-N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]oxamide?
The canonical SMILES for N-butyl-N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]oxamide is CCCCNC(=O)C(=O)N/N=C\c1ccc(C)s1.
What is the InChIKey of N-butyl-N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]oxamide?
The InChIKey is WIDKLVKOXZTZBO-ZSOIEALJSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-3-4-7-13-11(16)12(17)15-14-8-10-6-5-9(2)18-10/h5-6,8H,3-4,7H2,1-2H3,(H,13,16)(H,15,17)/b14-8-.
What are the key properties of N-butyl-N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]oxamide?
N-butyl-N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]oxamide has a molecular weight of 267.35 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]oxamide is sourced from PubChem (CID 126010643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).