N-[(carbamothioylamino)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide

C12H16N4O2S2 — CID 3462202

IUPACN-[(carbamothioylamino)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
SMILESCc1ccc(C)c(OCC(=O)NC(=S)NNC(N)=S)c1
InChIInChI=1S/C12H16N4O2S2/c1-7-3-4-8(2)9(5-7)18-6-10(17)14-12(20)16-15-11(13)19/h3-5H,6H2,1-2H3,(H3,13,15,19)(H2,14,16,17,20)
InChIKeyWNABQVHREKJZGH-UHFFFAOYSA-N
MW312.42 g/mol
LogP0.42
Rot. Bonds3

About N-[(carbamothioylamino)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide

N-[(carbamothioylamino)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide (PubChem CID 3462202) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is N-[(carbamothioylamino)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(carbamothioylamino)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
PubChem CID3462202
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC NameN-[(carbamothioylamino)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
SMILESCc1ccc(C)c(OCC(=O)NC(=S)NNC(N)=S)c1
InChIInChI=1S/C12H16N4O2S2/c1-7-3-4-8(2)9(5-7)18-6-10(17)14-12(20)16-15-11(13)19/h3-5H,6H2,1-2H3,(H3,13,15,19)(H2,14,16,17,20)
InChIKeyWNABQVHREKJZGH-UHFFFAOYSA-N
XLogP0.42
TPSA88.41 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 50.42
H-Bond Donors ≤ 54
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

2-(2,5-dimethylphenoxy)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]acetamide
CID 3462212
2-(2,5-dimethylphenoxy)-N-[(3-phenylpropanoylamino)carbamothioyl]acetamide
CID 3462211
2-(2,5-dimethylphenoxy)-N-[(2,4-dimethylphenyl)carbamothioyl]acetamide
CID 916665
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 3477652
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 1188241
2-(2,5-dimethylphenoxy)-N-[(4-fluorophenyl)carbamothioyl]acetamide
CID 916660
N-(2-chlorophenyl)-4-[2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
CID 3477654
N-(diethylcarbamothioyl)-2-(2,5-dimethylphenoxy)acetamide
CID 5208204
N'-(2-chloroacetyl)-2-(2,5-dimethylphenoxy)acetohydrazide
CID 166414788
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-methoxyacetohydrazide
CID 47102429
N-[(4-chloro-2-methylphenyl)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 19188042
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922707

Frequently Asked Questions

What is the IUPAC name of N-[(carbamothioylamino)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide?
The IUPAC name of N-[(carbamothioylamino)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide (CID 3462202) is N-[(carbamothioylamino)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[(carbamothioylamino)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide?
The canonical SMILES for N-[(carbamothioylamino)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide is Cc1ccc(C)c(OCC(=O)NC(=S)NNC(N)=S)c1.
What is the InChIKey of N-[(carbamothioylamino)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide?
The InChIKey is WNABQVHREKJZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-7-3-4-8(2)9(5-7)18-6-10(17)14-12(20)16-15-11(13)19/h3-5H,6H2,1-2H3,(H3,13,15,19)(H2,14,16,17,20).
What are the key properties of N-[(carbamothioylamino)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide?
N-[(carbamothioylamino)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide has a molecular weight of 312.42 g/mol, XLogP of 0.42, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(carbamothioylamino)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide is sourced from PubChem (CID 3462202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).