3-[[(3Z)-3-(aminomethylidene)pent-4-enyl]amino]-N-[(E)-1-sulfanylprop-1-enyl]propanamide

C12H21N3OS — CID 145202056

IUPAC3-[[(3Z)-3-(aminomethylidene)pent-4-enyl]amino]-N-[(E)-1-sulfanylprop-1-enyl]propanamide
SMILESC=C/C(=C\N)CCNCCC(=O)N/C(S)=C\C
InChIInChI=1S/C12H21N3OS/c1-3-10(9-13)5-7-14-8-6-11(16)15-12(17)4-2/h3-4,9,14,17H,1,5-8,13H2,2H3,(H,15,16)/b10-9+,12-4+
InChIKeyZHADLWNSRUAFOL-SVSYPLOBSA-N
MW255.39 g/mol
LogP1.29
Rot. Bonds8

About 3-[[(3Z)-3-(aminomethylidene)pent-4-enyl]amino]-N-[(E)-1-sulfanylprop-1-enyl]propanamide

3-[[(3Z)-3-(aminomethylidene)pent-4-enyl]amino]-N-[(E)-1-sulfanylprop-1-enyl]propanamide (PubChem CID 145202056) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 3-[[(3Z)-3-(aminomethylidene)pent-4-enyl]amino]-N-[(E)-1-sulfanylprop-1-enyl]propanamide.

Molecular Properties

Compound Name3-[[(3Z)-3-(aminomethylidene)pent-4-enyl]amino]-N-[(E)-1-sulfanylprop-1-enyl]propanamide
PubChem CID145202056
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name3-[[(3Z)-3-(aminomethylidene)pent-4-enyl]amino]-N-[(E)-1-sulfanylprop-1-enyl]propanamide
SMILESC=C/C(=C\N)CCNCCC(=O)N/C(S)=C\C
InChIInChI=1S/C12H21N3OS/c1-3-10(9-13)5-7-14-8-6-11(16)15-12(17)4-2/h3-4,9,14,17H,1,5-8,13H2,2H3,(H,15,16)/b10-9+,12-4+
InChIKeyZHADLWNSRUAFOL-SVSYPLOBSA-N
XLogP1.29
TPSA67.15 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[[(3Z)-3-(aminomethylidene)pent-4-enyl]amino]-N-[(E)-1-sulfanylprop-1-enyl]propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(3Z)-3-(aminomethylidene)pent-4-enyl]amino]-N-[(E)-1-sulfanylprop-1-enyl]propanamide?
The IUPAC name of 3-[[(3Z)-3-(aminomethylidene)pent-4-enyl]amino]-N-[(E)-1-sulfanylprop-1-enyl]propanamide (CID 145202056) is 3-[[(3Z)-3-(aminomethylidene)pent-4-enyl]amino]-N-[(E)-1-sulfanylprop-1-enyl]propanamide.
What is the SMILES notation for 3-[[(3Z)-3-(aminomethylidene)pent-4-enyl]amino]-N-[(E)-1-sulfanylprop-1-enyl]propanamide?
The canonical SMILES for 3-[[(3Z)-3-(aminomethylidene)pent-4-enyl]amino]-N-[(E)-1-sulfanylprop-1-enyl]propanamide is C=C/C(=C\N)CCNCCC(=O)N/C(S)=C\C.
What is the InChIKey of 3-[[(3Z)-3-(aminomethylidene)pent-4-enyl]amino]-N-[(E)-1-sulfanylprop-1-enyl]propanamide?
The InChIKey is ZHADLWNSRUAFOL-SVSYPLOBSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-3-10(9-13)5-7-14-8-6-11(16)15-12(17)4-2/h3-4,9,14,17H,1,5-8,13H2,2H3,(H,15,16)/b10-9+,12-4+.
What are the key properties of 3-[[(3Z)-3-(aminomethylidene)pent-4-enyl]amino]-N-[(E)-1-sulfanylprop-1-enyl]propanamide?
3-[[(3Z)-3-(aminomethylidene)pent-4-enyl]amino]-N-[(E)-1-sulfanylprop-1-enyl]propanamide has a molecular weight of 255.39 g/mol, XLogP of 1.29, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3Z)-3-(aminomethylidene)pent-4-enyl]amino]-N-[(E)-1-sulfanylprop-1-enyl]propanamide is sourced from PubChem (CID 145202056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).