N-(2-cyanoethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide

C11H20N4OS2 — CID 87926982

IUPACN-(2-cyanoethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide
SMILESCSCC(NC(=S)NC(C)C)C(=O)NCCC#N
InChIInChI=1S/C11H20N4OS2/c1-8(2)14-11(17)15-9(7-18-3)10(16)13-6-4-5-12/h8-9H,4,6-7H2,1-3H3,(H,13,16)(H2,14,15,17)
InChIKeyLSZXMOGPFRAXNK-UHFFFAOYSA-N
MW288.44 g/mol
LogP0.62
Rot. Bonds7

About N-(2-cyanoethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide

N-(2-cyanoethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide (PubChem CID 87926982) has the molecular formula C11H20N4OS2 and a molecular weight of 288.44 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide
PubChem CID87926982
Molecular FormulaC11H20N4OS2
Molecular Weight288.44 g/mol
Exact Mass288.11
IUPAC NameN-(2-cyanoethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide
SMILESCSCC(NC(=S)NC(C)C)C(=O)NCCC#N
InChIInChI=1S/C11H20N4OS2/c1-8(2)14-11(17)15-9(7-18-3)10(16)13-6-4-5-12/h8-9H,4,6-7H2,1-3H3,(H,13,16)(H2,14,15,17)
InChIKeyLSZXMOGPFRAXNK-UHFFFAOYSA-N
XLogP0.62
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-cyanoethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(cyanomethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide
CID 10265379
1-(2-cyanoethyl)-3-propan-2-ylurea
CID 60971212
N-(cyanomethyl)-3-methylsulfanyl-2-[(4-nitrophenyl)carbamothioylamino]propanamide
CID 10473281
N-ethyl-2-(propan-2-ylcarbamothioylamino)propanamide
CID 115573098
(2S)-N-(2-cyanoethyl)-2-(methylamino)propanamide
CID 94522697
N-cyano-2-methyl-3-methylsulfanylpropanamide
CID 130485966
2-amino-N-(2-cyanoethyl)-4-methylpentanamide
CID 43364126
2-(2-aminopropylsulfanyl)-N-(2-cyanoethyl)acetamide
CID 66219221
N-(2-cyanoethyl)-3-naphthalen-2-yl-2-(phenylcarbamothioylamino)propanamide
CID 87927236
acetic acid;1,3-di(propan-2-yl)thiourea
CID 173402637
2-cyano-N-(1-methylsulfanylpropan-2-yl)acetamide
CID 104696948
N-(2-cyanoethyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 66105822

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide?
The IUPAC name of N-(2-cyanoethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide (CID 87926982) is N-(2-cyanoethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide?
The canonical SMILES for N-(2-cyanoethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide is CSCC(NC(=S)NC(C)C)C(=O)NCCC#N.
What is the InChIKey of N-(2-cyanoethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide?
The InChIKey is LSZXMOGPFRAXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS2/c1-8(2)14-11(17)15-9(7-18-3)10(16)13-6-4-5-12/h8-9H,4,6-7H2,1-3H3,(H,13,16)(H2,14,15,17).
What are the key properties of N-(2-cyanoethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide?
N-(2-cyanoethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide has a molecular weight of 288.44 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide is sourced from PubChem (CID 87926982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).