3-amino-N,2-dimethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-sulfanylidenepropanamide

C11H21N3O2S — CID 113409349

IUPAC3-amino-N,2-dimethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-sulfanylidenepropanamide
SMILESCC(C)CNC(=O)CN(C)C(=O)C(C)C(N)=S
InChIInChI=1S/C11H21N3O2S/c1-7(2)5-13-9(15)6-14(4)11(16)8(3)10(12)17/h7-8H,5-6H2,1-4H3,(H2,12,17)(H,13,15)
InChIKeyCWXJIGFIHMBFKL-UHFFFAOYSA-N
MW259.38 g/mol
LogP0.14
Rot. Bonds6

About 3-amino-N,2-dimethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-sulfanylidenepropanamide

3-amino-N,2-dimethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-sulfanylidenepropanamide (PubChem CID 113409349) has the molecular formula C11H21N3O2S and a molecular weight of 259.38 g/mol. Its IUPAC name is 3-amino-N,2-dimethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N,2-dimethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-sulfanylidenepropanamide
PubChem CID113409349
Molecular FormulaC11H21N3O2S
Molecular Weight259.38 g/mol
Exact Mass259.14
IUPAC Name3-amino-N,2-dimethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-sulfanylidenepropanamide
SMILESCC(C)CNC(=O)CN(C)C(=O)C(C)C(N)=S
InChIInChI=1S/C11H21N3O2S/c1-7(2)5-13-9(15)6-14(4)11(16)8(3)10(12)17/h7-8H,5-6H2,1-4H3,(H2,12,17)(H,13,15)
InChIKeyCWXJIGFIHMBFKL-UHFFFAOYSA-N
XLogP0.14
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-methyl-N-[2-(2-methylpropylamino)-2-oxoethyl]pentanamide
CID 107570541
2-(dimethylamino)-N-(2-methylpropyl)acetamide
CID 20735570
(2S)-2-amino-N-methyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-2-phenylacetamide
CID 104898372
3-methyl-5-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]-5-oxopentanoic acid
CID 113408932
2-(azetidin-3-ylidene)-N-methyl-N-[2-(2-methylpropylamino)-2-oxoethyl]propanamide
CID 116678898
N-methyl-N-[2-(2-methylpropylamino)-2-oxoethyl]morpholine-4-carboxamide
CID 116657762
2-[(2-amino-2-oxoethyl)-[2-(2-methylpropylamino)-2-oxoethyl]amino]acetic acid
CID 107440295
benzyl (3S)-3-amino-4-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]-4-oxobutanoate
CID 114274937
3,5-dibromo-N-methyl-N-[2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 107980558
2-[cyclohexylcarbamoyl(methyl)amino]-N-(2-methylpropyl)acetamide
CID 116657767
2-methyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-3-oxopropanoic acid
CID 114897590
5-amino-N,2,4-trimethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]cyclohexane-1-carboxamide
CID 102706896

Frequently Asked Questions

What is the IUPAC name of 3-amino-N,2-dimethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N,2-dimethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-sulfanylidenepropanamide (CID 113409349) is 3-amino-N,2-dimethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N,2-dimethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N,2-dimethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-sulfanylidenepropanamide is CC(C)CNC(=O)CN(C)C(=O)C(C)C(N)=S.
What is the InChIKey of 3-amino-N,2-dimethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-sulfanylidenepropanamide?
The InChIKey is CWXJIGFIHMBFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-7(2)5-13-9(15)6-14(4)11(16)8(3)10(12)17/h7-8H,5-6H2,1-4H3,(H2,12,17)(H,13,15).
What are the key properties of 3-amino-N,2-dimethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-sulfanylidenepropanamide?
3-amino-N,2-dimethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-sulfanylidenepropanamide has a molecular weight of 259.38 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,2-dimethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-3-sulfanylidenepropanamide is sourced from PubChem (CID 113409349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).