3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-2-methyl-3-sulfanylidenepropanamide

C9H18N4O2S — CID 83120557

IUPAC3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-2-methyl-3-sulfanylidenepropanamide
SMILESCC(C(=O)NCCNC(=O)N(C)C)C(N)=S
InChIInChI=1S/C9H18N4O2S/c1-6(7(10)16)8(14)11-4-5-12-9(15)13(2)3/h6H,4-5H2,1-3H3,(H2,10,16)(H,11,14)(H,12,15)
InChIKeyWLCKLEUVJLTKEP-UHFFFAOYSA-N
MW246.34 g/mol
LogP-0.70
Rot. Bonds5

About 3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-2-methyl-3-sulfanylidenepropanamide

3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-2-methyl-3-sulfanylidenepropanamide (PubChem CID 83120557) has the molecular formula C9H18N4O2S and a molecular weight of 246.34 g/mol. Its IUPAC name is 3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-2-methyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-2-methyl-3-sulfanylidenepropanamide
PubChem CID83120557
Molecular FormulaC9H18N4O2S
Molecular Weight246.34 g/mol
Exact Mass246.12
IUPAC Name3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-2-methyl-3-sulfanylidenepropanamide
SMILESCC(C(=O)NCCNC(=O)N(C)C)C(N)=S
InChIInChI=1S/C9H18N4O2S/c1-6(7(10)16)8(14)11-4-5-12-9(15)13(2)3/h6H,4-5H2,1-3H3,(H2,10,16)(H,11,14)(H,12,15)
InChIKeyWLCKLEUVJLTKEP-UHFFFAOYSA-N
XLogP-0.70
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(dimethylcarbamoylamino)ethylamino]-2-methyl-3-oxopropanoic acid
CID 114898904
N-[2-(dimethylcarbamoylamino)ethyl]-2-methylpropanamide
CID 108575110
(2S)-2-amino-N-[2-(dimethylcarbamoylamino)ethyl]-3-methylbutanamide
CID 83110298
3-(3-amino-3-sulfanylidenepropyl)-1,1-dimethylurea
CID 79153293
3-amino-2-methyl-N-(4-methylpentyl)-3-sulfanylidenepropanamide
CID 63004736
(2R)-2-amino-N-[2-(dimethylcarbamoylamino)ethyl]butanamide
CID 83110467
2-amino-N-[2-(dimethylcarbamoylamino)ethyl]-3,3-dimethylbutanamide
CID 112555904
3-amino-2-methyl-N-(3-pyrrolidin-1-ylpropyl)-3-sulfanylidenepropanamide
CID 62993392
2-amino-N-[2-(dimethylcarbamoylamino)ethyl]-4-methoxybutanamide
CID 83110719
N-[2-(dimethylcarbamoylamino)ethyl]propanamide
CID 83117545
2-amino-N-[2-(dimethylcarbamoylamino)ethyl]-2-methylpropanamide
CID 83111827
3-(2-cyanopropyl)-1,1-dimethylurea
CID 78954145

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-2-methyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-2-methyl-3-sulfanylidenepropanamide (CID 83120557) is 3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-2-methyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-2-methyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-2-methyl-3-sulfanylidenepropanamide is CC(C(=O)NCCNC(=O)N(C)C)C(N)=S.
What is the InChIKey of 3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-2-methyl-3-sulfanylidenepropanamide?
The InChIKey is WLCKLEUVJLTKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2S/c1-6(7(10)16)8(14)11-4-5-12-9(15)13(2)3/h6H,4-5H2,1-3H3,(H2,10,16)(H,11,14)(H,12,15).
What are the key properties of 3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-2-methyl-3-sulfanylidenepropanamide?
3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-2-methyl-3-sulfanylidenepropanamide has a molecular weight of 246.34 g/mol, XLogP of -0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-2-methyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 83120557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).