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'}

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Related Compounds

Pyruvaldehyde bis(N4,N4-dimethylthiosemicarbazone)
CID 9552058
2,2'-(Heptane-2,6-diylidene)bis(N-methylhydrazine-1-carboximidothioic acid)
CID 3032679
3-Methyl-1-[(E)-[(3E)-3-{[(methylcarbamothioyl)amino]imino}butan-2-ylidene]amino]thiourea
CID 6409958
2,3-Octanedione, bis-N(sup 4)-methylthiosemicarbazone
CID 9576149
3-[(E)-[(1E)-1-(dimethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-1,1-dimethylthiourea
CID 6399990
1-methyl-3-[(E)-[(15E)-15-(methylcarbamothioylhydrazinylidene)hexadecan-2-ylidene]amino]thiourea
CID 9556502
1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]-3-methylthiourea
CID 10469806
1-[(E)-[(1E)-1-(carbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea
CID 10585680
1,1-dimethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea
CID 10616034
1-(Cyclopentylideneamino)-3-methylthiourea
CID 2806661
[(Cyclohexylideneazamethyl)amino](methylamino)methane-1-thione
CID 2806662
1-Methyl-3-(propan-2-ylideneamino)thiourea
CID 13301307

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).