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

C12H24N6S2 — CID 6845540

IUPAC1-methyl-3-[2-(methylcarbamothioylhydrazinylidene)octan-3-ylideneamino]thiourea
SMILESCCCCCC(=NNC(=S)NC)C(C)=NNC(=S)NC
InChIInChI=1S/C12H24N6S2/c1-5-6-7-8-10(16-18-12(20)14-4)9(2)15-17-11(19)13-3/h5-8H2,1-4H3,(H2,13,17,19)(H2,14,18,20)
InChIKeyYXTHZKXQORJILF-UHFFFAOYSA-N
MW316.50 g/mol
LogP1.49
Rot. Bonds7

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

1-methyl-3-[2-(methylcarbamothioylhydrazinylidene)octan-3-ylideneamino]thiourea (PubChem CID 6845540) has the molecular formula C12H24N6S2 and a molecular weight of 316.50 g/mol. Its IUPAC name is 1-methyl-3-[2-(methylcarbamothioylhydrazinylidene)octan-3-ylideneamino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-(methylcarbamothioylhydrazinylidene)octan-3-ylideneamino]thiourea
PubChem CID6845540
Molecular FormulaC12H24N6S2
Molecular Weight316.50 g/mol
Exact Mass316.15
IUPAC Name1-methyl-3-[2-(methylcarbamothioylhydrazinylidene)octan-3-ylideneamino]thiourea
SMILESCCCCCC(=NNC(=S)NC)C(C)=NNC(=S)NC
InChIInChI=1S/C12H24N6S2/c1-5-6-7-8-10(16-18-12(20)14-4)9(2)15-17-11(19)13-3/h5-8H2,1-4H3,(H2,13,17,19)(H2,14,18,20)
InChIKeyYXTHZKXQORJILF-UHFFFAOYSA-N
XLogP1.49
TPSA72.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.50
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

1-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 6399159
1-methyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-5-pyridin-4-ylpentan-3-ylidene]amino]thiourea
CID 167361236
1-methyl-3-[(E)-[(4E)-4-(methylcarbamothioylhydrazinylidene)-3-oxopentan-2-ylidene]amino]thiourea
CID 177462498
[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]azanide;rhenium
CID 172957953
1-tert-butyl-3-[(E)-[(2E)-2-(tert-butylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea
CID 14325235
1-methyl-3-(octadecanoylamino)thiourea
CID 4189426
1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 75180990
potassium 3-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]propane-1-sulfonate
CID 58544823
1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
CID 88871351
N,N'-bis(undecan-2-ylideneamino)oxamide
CID 3097994
(NZ)-N-[(2E)-2-hydroxyiminodecan-3-ylidene]hydroxylamine
CID 135992390
copper-64;1-ethyl-3-[(Z)-[(3E)-3-(ethylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
CID 10450672

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(methylcarbamothioylhydrazinylidene)octan-3-ylideneamino]thiourea?
The IUPAC name of 1-methyl-3-[2-(methylcarbamothioylhydrazinylidene)octan-3-ylideneamino]thiourea (CID 6845540) is 1-methyl-3-[2-(methylcarbamothioylhydrazinylidene)octan-3-ylideneamino]thiourea.
What is the SMILES notation for 1-methyl-3-[2-(methylcarbamothioylhydrazinylidene)octan-3-ylideneamino]thiourea?
The canonical SMILES for 1-methyl-3-[2-(methylcarbamothioylhydrazinylidene)octan-3-ylideneamino]thiourea is CCCCCC(=NNC(=S)NC)C(C)=NNC(=S)NC.
What is the InChIKey of 1-methyl-3-[2-(methylcarbamothioylhydrazinylidene)octan-3-ylideneamino]thiourea?
The InChIKey is YXTHZKXQORJILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N6S2/c1-5-6-7-8-10(16-18-12(20)14-4)9(2)15-17-11(19)13-3/h5-8H2,1-4H3,(H2,13,17,19)(H2,14,18,20).
What are the key properties of 1-methyl-3-[2-(methylcarbamothioylhydrazinylidene)octan-3-ylideneamino]thiourea?
1-methyl-3-[2-(methylcarbamothioylhydrazinylidene)octan-3-ylideneamino]thiourea has a molecular weight of 316.50 g/mol, XLogP of 1.49, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(methylcarbamothioylhydrazinylidene)octan-3-ylideneamino]thiourea is sourced from PubChem (CID 6845540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).