N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]propanamide

C14H19N3O3S — CID 4506058

IUPACN-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)NNC(=O)COc1c(C)cccc1C
InChIInChI=1S/C14H19N3O3S/c1-4-11(18)15-14(21)17-16-12(19)8-20-13-9(2)6-5-7-10(13)3/h5-7H,4,8H2,1-3H3,(H,16,19)(H2,15,17,18,21)
InChIKeyLYGVDWZAYADJCO-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.11
Rot. Bonds4

About N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]propanamide

N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]propanamide (PubChem CID 4506058) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]propanamide.

Molecular Properties

Compound NameN-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]propanamide
PubChem CID4506058
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC NameN-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)NNC(=O)COc1c(C)cccc1C
InChIInChI=1S/C14H19N3O3S/c1-4-11(18)15-14(21)17-16-12(19)8-20-13-9(2)6-5-7-10(13)3/h5-7H,4,8H2,1-3H3,(H,16,19)(H2,15,17,18,21)
InChIKeyLYGVDWZAYADJCO-UHFFFAOYSA-N
XLogP1.11
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954153
3-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide
CID 4506273
1-[2-(dimethylamino)ethyl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]thiourea
CID 8768001
2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioylamino]ethyl-dimethylazanium
CID 8768000
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3,5-dinitrobenzamide
CID 4506057
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 4506280
2-(2,6-dimethylphenoxy)-N'-methylacetohydrazide
CID 116820679
(E)-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6132778
2-(2-methoxyphenoxy)-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4506420
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-phenylacetohydrazide
CID 4503699
methyl 4-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 17344028
2-[[2-(2,6-dimethylphenoxy)acetyl]amino]oxyacetamide
CID 112550753

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]propanamide?
The IUPAC name of N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]propanamide (CID 4506058) is N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]propanamide.
What is the SMILES notation for N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]propanamide?
The canonical SMILES for N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]propanamide is CCC(=O)NC(=S)NNC(=O)COc1c(C)cccc1C.
What is the InChIKey of N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]propanamide?
The InChIKey is LYGVDWZAYADJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-4-11(18)15-14(21)17-16-12(19)8-20-13-9(2)6-5-7-10(13)3/h5-7H,4,8H2,1-3H3,(H,16,19)(H2,15,17,18,21).
What are the key properties of N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]propanamide?
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]propanamide has a molecular weight of 309.39 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]propanamide is sourced from PubChem (CID 4506058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).