2-(5-carbamothioyl-2-methylphenoxy)-N-carbamoylacetamide

C11H13N3O3S — CID 107656441

IUPAC2-(5-carbamothioyl-2-methylphenoxy)-N-carbamoylacetamide
SMILESCc1ccc(C(N)=S)cc1OCC(=O)NC(N)=O
InChIInChI=1S/C11H13N3O3S/c1-6-2-3-7(10(12)18)4-8(6)17-5-9(15)14-11(13)16/h2-4H,5H2,1H3,(H2,12,18)(H3,13,14,15,16)
InChIKeyCNGYRISXPNWGHR-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.20
Rot. Bonds4

About 2-(5-carbamothioyl-2-methylphenoxy)-N-carbamoylacetamide

2-(5-carbamothioyl-2-methylphenoxy)-N-carbamoylacetamide (PubChem CID 107656441) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-(5-carbamothioyl-2-methylphenoxy)-N-carbamoylacetamide.

Molecular Properties

Compound Name2-(5-carbamothioyl-2-methylphenoxy)-N-carbamoylacetamide
PubChem CID107656441
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name2-(5-carbamothioyl-2-methylphenoxy)-N-carbamoylacetamide
SMILESCc1ccc(C(N)=S)cc1OCC(=O)NC(N)=O
InChIInChI=1S/C11H13N3O3S/c1-6-2-3-7(10(12)18)4-8(6)17-5-9(15)14-11(13)16/h2-4H,5H2,1H3,(H2,12,18)(H3,13,14,15,16)
InChIKeyCNGYRISXPNWGHR-UHFFFAOYSA-N
XLogP0.20
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-carbamothioyl-2-chlorophenoxy)-N-carbamoylacetamide
CID 61388966
2-(5-carbamothioyl-2-methylphenoxy)-N-cyclopropylacetamide
CID 107656439
2-(5-carbamothioyl-2-methylphenoxy)-N-pentan-3-ylacetamide
CID 107656503
2-(5-carbamothioyl-2-methylphenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 107656260
2-(5-carbamothioyl-2-methylphenoxy)-N-(cyclopropylmethyl)acetamide
CID 107656363
2-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylacetamide
CID 107656284
N-[(carbamothioylamino)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 3462202
3-[2-(methoxycarbonylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60702407
3-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylpropanamide
CID 107656566
2-(4-carbamothioyl-2-methoxyphenoxy)-N-propan-2-ylacetamide
CID 24692965
4-methyl-3-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid
CID 60698853
N-(diethylcarbamothioyl)-2-(2,5-dimethylphenoxy)acetamide
CID 5208204

Frequently Asked Questions

What is the IUPAC name of 2-(5-carbamothioyl-2-methylphenoxy)-N-carbamoylacetamide?
The IUPAC name of 2-(5-carbamothioyl-2-methylphenoxy)-N-carbamoylacetamide (CID 107656441) is 2-(5-carbamothioyl-2-methylphenoxy)-N-carbamoylacetamide.
What is the SMILES notation for 2-(5-carbamothioyl-2-methylphenoxy)-N-carbamoylacetamide?
The canonical SMILES for 2-(5-carbamothioyl-2-methylphenoxy)-N-carbamoylacetamide is Cc1ccc(C(N)=S)cc1OCC(=O)NC(N)=O.
What is the InChIKey of 2-(5-carbamothioyl-2-methylphenoxy)-N-carbamoylacetamide?
The InChIKey is CNGYRISXPNWGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-6-2-3-7(10(12)18)4-8(6)17-5-9(15)14-11(13)16/h2-4H,5H2,1H3,(H2,12,18)(H3,13,14,15,16).
What are the key properties of 2-(5-carbamothioyl-2-methylphenoxy)-N-carbamoylacetamide?
2-(5-carbamothioyl-2-methylphenoxy)-N-carbamoylacetamide has a molecular weight of 267.31 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carbamothioyl-2-methylphenoxy)-N-carbamoylacetamide is sourced from PubChem (CID 107656441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).