1-(but-2-enylideneamino)-3-methylthiourea

C6H11N3S — CID 3644259

IUPAC1-(but-2-enylideneamino)-3-methylthiourea
SMILESCC=CC=NNC(=S)NC
InChIInChI=1S/C6H11N3S/c1-3-4-5-8-9-6(10)7-2/h3-5H,1-2H3,(H2,7,9,10)
InChIKeyAJEYAFTYHQWYST-UHFFFAOYSA-N
MW157.24 g/mol
LogP0.64
Rot. Bonds2

About 1-(but-2-enylideneamino)-3-methylthiourea

1-(but-2-enylideneamino)-3-methylthiourea (PubChem CID 3644259) has the molecular formula C6H11N3S and a molecular weight of 157.24 g/mol. Its IUPAC name is 1-(but-2-enylideneamino)-3-methylthiourea.

Molecular Properties

Compound Name1-(but-2-enylideneamino)-3-methylthiourea
PubChem CID3644259
Molecular FormulaC6H11N3S
Molecular Weight157.24 g/mol
Exact Mass157.07
IUPAC Name1-(but-2-enylideneamino)-3-methylthiourea
SMILESCC=CC=NNC(=S)NC
InChIInChI=1S/C6H11N3S/c1-3-4-5-8-9-6(10)7-2/h3-5H,1-2H3,(H2,7,9,10)
InChIKeyAJEYAFTYHQWYST-UHFFFAOYSA-N
XLogP0.64
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(but-2-enylideneamino)-3-methylthiourea 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

copper;1-methyl-3-[2-(methylcarbamothioylhydrazinylidene)ethylideneamino]thiourea
CID 72672069
1-methyl-3-[(Z)-[(2Z)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]thiourea
CID 6182895
1-methyl-3-[(Z)-2-oxoethylideneamino]thiourea
CID 102431292
1-ethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]thiourea
CID 24951716
[(Z)-[(Z)-but-2-enylidene]amino]urea
CID 92532250
1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-methylthiourea
CID 9071920
N,N'-bis(but-2-enylideneamino)hexanediamide
CID 4148126
1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]-3-methylthiourea;copper
CID 10469805
copper(1+);1-methyl-3-[1-(methylcarbamothioylhydrazinylidene)propan-2-ylideneamino]thiourea
CID 87570295
1,3-dimethylthiourea
CID 159246165
1-tert-butyl-3-[2-(tert-butylcarbamothioylhydrazinylidene)ethylideneamino]thiourea
CID 2725287
1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
CID 6903322

Frequently Asked Questions

What is the IUPAC name of 1-(but-2-enylideneamino)-3-methylthiourea?
The IUPAC name of 1-(but-2-enylideneamino)-3-methylthiourea (CID 3644259) is 1-(but-2-enylideneamino)-3-methylthiourea.
What is the SMILES notation for 1-(but-2-enylideneamino)-3-methylthiourea?
The canonical SMILES for 1-(but-2-enylideneamino)-3-methylthiourea is CC=CC=NNC(=S)NC.
What is the InChIKey of 1-(but-2-enylideneamino)-3-methylthiourea?
The InChIKey is AJEYAFTYHQWYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3S/c1-3-4-5-8-9-6(10)7-2/h3-5H,1-2H3,(H2,7,9,10).
What are the key properties of 1-(but-2-enylideneamino)-3-methylthiourea?
1-(but-2-enylideneamino)-3-methylthiourea has a molecular weight of 157.24 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-2-enylideneamino)-3-methylthiourea is sourced from PubChem (CID 3644259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).