1-methyl-3-[6-(methylcarbamothioylhydrazinylidene)heptan-2-ylideneamino]thiourea

C11H22N6S2 — CID 3032679

IUPAC1-methyl-3-[6-(methylcarbamothioylhydrazinylidene)heptan-2-ylideneamino]thiourea
SMILESCNC(=S)NN=C(C)CCCC(C)=NNC(=S)NC
InChIInChI=1S/C11H22N6S2/c1-8(14-16-10(18)12-3)6-5-7-9(2)15-17-11(19)13-4/h5-7H2,1-4H3,(H2,12,16,18)(H2,13,17,19)
InChIKeyIBBJVLJKTNANGK-UHFFFAOYSA-N
MW302.47 g/mol
LogP1.10
Rot. Bonds6

About 1-methyl-3-[6-(methylcarbamothioylhydrazinylidene)heptan-2-ylideneamino]thiourea

1-methyl-3-[6-(methylcarbamothioylhydrazinylidene)heptan-2-ylideneamino]thiourea (PubChem CID 3032679) has the molecular formula C11H22N6S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is 1-methyl-3-[6-(methylcarbamothioylhydrazinylidene)heptan-2-ylideneamino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[6-(methylcarbamothioylhydrazinylidene)heptan-2-ylideneamino]thiourea
PubChem CID3032679
Molecular FormulaC11H22N6S2
Molecular Weight302.47 g/mol
Exact Mass302.13
IUPAC Name1-methyl-3-[6-(methylcarbamothioylhydrazinylidene)heptan-2-ylideneamino]thiourea
SMILESCNC(=S)NN=C(C)CCCC(C)=NNC(=S)NC
InChIInChI=1S/C11H22N6S2/c1-8(14-16-10(18)12-3)6-5-7-9(2)15-17-11(19)13-4/h5-7H2,1-4H3,(H2,12,16,18)(H2,13,17,19)
InChIKeyIBBJVLJKTNANGK-UHFFFAOYSA-N
XLogP1.10
TPSA72.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[6-(methylcarbamothioylhydrazinylidene)heptan-2-ylideneamino]thiourea?
The IUPAC name of 1-methyl-3-[6-(methylcarbamothioylhydrazinylidene)heptan-2-ylideneamino]thiourea (CID 3032679) is 1-methyl-3-[6-(methylcarbamothioylhydrazinylidene)heptan-2-ylideneamino]thiourea.
What is the SMILES notation for 1-methyl-3-[6-(methylcarbamothioylhydrazinylidene)heptan-2-ylideneamino]thiourea?
The canonical SMILES for 1-methyl-3-[6-(methylcarbamothioylhydrazinylidene)heptan-2-ylideneamino]thiourea is CNC(=S)NN=C(C)CCCC(C)=NNC(=S)NC.
What is the InChIKey of 1-methyl-3-[6-(methylcarbamothioylhydrazinylidene)heptan-2-ylideneamino]thiourea?
The InChIKey is IBBJVLJKTNANGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N6S2/c1-8(14-16-10(18)12-3)6-5-7-9(2)15-17-11(19)13-4/h5-7H2,1-4H3,(H2,12,16,18)(H2,13,17,19).
What are the key properties of 1-methyl-3-[6-(methylcarbamothioylhydrazinylidene)heptan-2-ylideneamino]thiourea?
1-methyl-3-[6-(methylcarbamothioylhydrazinylidene)heptan-2-ylideneamino]thiourea has a molecular weight of 302.47 g/mol, XLogP of 1.10, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[6-(methylcarbamothioylhydrazinylidene)heptan-2-ylideneamino]thiourea is sourced from PubChem (CID 3032679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).