1-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea

C8H16N6S2 — CID 6399159

IUPAC1-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
SMILESCNC(=S)NN=C(C)C(C)=NNC(=S)NC
InChIInChI=1S/C8H16N6S2/c1-5(11-13-7(15)9-3)6(2)12-14-8(16)10-4/h1-4H3,(H2,9,13,15)(H2,10,14,16)
InChIKeyUTPYTEWRMXITIN-UHFFFAOYSA-N
MW260.39 g/mol
LogP-0.07
Rot. Bonds3

About 1-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea

1-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea (PubChem CID 6399159) has the molecular formula C8H16N6S2 and a molecular weight of 260.39 g/mol. Its IUPAC name is 1-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
PubChem CID6399159
Molecular FormulaC8H16N6S2
Molecular Weight260.39 g/mol
Exact Mass260.09
IUPAC Name1-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
SMILESCNC(=S)NN=C(C)C(C)=NNC(=S)NC
InChIInChI=1S/C8H16N6S2/c1-5(11-13-7(15)9-3)6(2)12-14-8(16)10-4/h1-4H3,(H2,9,13,15)(H2,10,14,16)
InChIKeyUTPYTEWRMXITIN-UHFFFAOYSA-N
XLogP-0.07
TPSA72.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.39
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea 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 1-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea?
The IUPAC name of 1-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea (CID 6399159) is 1-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea.
What is the SMILES notation for 1-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea?
The canonical SMILES for 1-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea is CNC(=S)NN=C(C)C(C)=NNC(=S)NC.
What is the InChIKey of 1-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea?
The InChIKey is UTPYTEWRMXITIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N6S2/c1-5(11-13-7(15)9-3)6(2)12-14-8(16)10-4/h1-4H3,(H2,9,13,15)(H2,10,14,16).
What are the key properties of 1-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea?
1-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea has a molecular weight of 260.39 g/mol, XLogP of -0.07, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea is sourced from PubChem (CID 6399159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).