N-(cyanomethyl)-N'-[1-(5-methylthiophen-2-yl)ethyl]oxamide

C11H13N3O2S — CID 54953799

IUPACN-(cyanomethyl)-N'-[1-(5-methylthiophen-2-yl)ethyl]oxamide
SMILESCc1ccc(C(C)NC(=O)C(=O)NCC#N)s1
InChIInChI=1S/C11H13N3O2S/c1-7-3-4-9(17-7)8(2)14-11(16)10(15)13-6-5-12/h3-4,8H,6H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyXCIMSBCHSHBNFP-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.87
Rot. Bonds3

About N-(cyanomethyl)-N'-[1-(5-methylthiophen-2-yl)ethyl]oxamide

N-(cyanomethyl)-N'-[1-(5-methylthiophen-2-yl)ethyl]oxamide (PubChem CID 54953799) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is N-(cyanomethyl)-N'-[1-(5-methylthiophen-2-yl)ethyl]oxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N'-[1-(5-methylthiophen-2-yl)ethyl]oxamide
PubChem CID54953799
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC NameN-(cyanomethyl)-N'-[1-(5-methylthiophen-2-yl)ethyl]oxamide
SMILESCc1ccc(C(C)NC(=O)C(=O)NCC#N)s1
InChIInChI=1S/C11H13N3O2S/c1-7-3-4-9(17-7)8(2)14-11(16)10(15)13-6-5-12/h3-4,8H,6H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyXCIMSBCHSHBNFP-UHFFFAOYSA-N
XLogP0.87
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-sulfanylideneethyl)-N'-[1-(5-methylthiophen-2-yl)ethyl]oxamide
CID 54953645
1-(5-methylthiophen-2-yl)ethylurea
CID 61356567
2-amino-2-ethyl-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 79812423
(2S)-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 54953706
3-[1-(5-methylthiophen-2-yl)ethylamino]-N-propan-2-ylpropanamide
CID 55098145
(2S)-2-amino-4-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]pentanamide
CID 54954200
3-methyl-2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 65223596
4-[1-(5-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid
CID 61473130
3-amino-2,2,3-trimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 65269980
2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 107838979
2-amino-4-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 62475602
1-[(4-bromophenyl)methyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea
CID 86896043

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N'-[1-(5-methylthiophen-2-yl)ethyl]oxamide?
The IUPAC name of N-(cyanomethyl)-N'-[1-(5-methylthiophen-2-yl)ethyl]oxamide (CID 54953799) is N-(cyanomethyl)-N'-[1-(5-methylthiophen-2-yl)ethyl]oxamide.
What is the SMILES notation for N-(cyanomethyl)-N'-[1-(5-methylthiophen-2-yl)ethyl]oxamide?
The canonical SMILES for N-(cyanomethyl)-N'-[1-(5-methylthiophen-2-yl)ethyl]oxamide is Cc1ccc(C(C)NC(=O)C(=O)NCC#N)s1.
What is the InChIKey of N-(cyanomethyl)-N'-[1-(5-methylthiophen-2-yl)ethyl]oxamide?
The InChIKey is XCIMSBCHSHBNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-7-3-4-9(17-7)8(2)14-11(16)10(15)13-6-5-12/h3-4,8H,6H2,1-2H3,(H,13,15)(H,14,16).
What are the key properties of N-(cyanomethyl)-N'-[1-(5-methylthiophen-2-yl)ethyl]oxamide?
N-(cyanomethyl)-N'-[1-(5-methylthiophen-2-yl)ethyl]oxamide has a molecular weight of 251.31 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N'-[1-(5-methylthiophen-2-yl)ethyl]oxamide is sourced from PubChem (CID 54953799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).