1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea

C12H16N6S2 — CID 6903322

IUPAC1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
SMILESCNC(=S)N/N=C/c1cccc(/C=N/NC(=S)NC)c1
InChIInChI=1S/C12H16N6S2/c1-13-11(19)17-15-7-9-4-3-5-10(6-9)8-16-18-12(20)14-2/h3-8H,1-2H3,(H2,13,17,19)(H2,14,18,20)/b15-7+,16-8+
InChIKeyQOQLMCNKIATBLO-BGPOSVGRSA-N
MW308.44 g/mol
LogP0.54
Rot. Bonds4

About 1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea

1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea (PubChem CID 6903322) has the molecular formula C12H16N6S2 and a molecular weight of 308.44 g/mol. Its IUPAC name is 1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
PubChem CID6903322
Molecular FormulaC12H16N6S2
Molecular Weight308.44 g/mol
Exact Mass308.09
IUPAC Name1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
SMILESCNC(=S)N/N=C/c1cccc(/C=N/NC(=S)NC)c1
InChIInChI=1S/C12H16N6S2/c1-13-11(19)17-15-7-9-4-3-5-10(6-9)8-16-18-12(20)14-2/h3-8H,1-2H3,(H2,13,17,19)(H2,14,18,20)/b15-7+,16-8+
InChIKeyQOQLMCNKIATBLO-BGPOSVGRSA-N
XLogP0.54
TPSA72.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 50.54
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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Related Compounds

1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7728948
1-[(Z)-(3,5-dichlorophenyl)methylideneamino]-3-methylthiourea
CID 5381070
1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea
CID 3426780
1-[(E)-(4-formylphenyl)methylideneamino]-3-methylthiourea
CID 139086841
1-methyl-3-(pyridin-4-ylmethylideneamino)thiourea
CID 4109336
1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 6025568
1-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4164336
1-[(4-tert-butylphenyl)methylideneamino]-3-methylthiourea
CID 3672540
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-methylthiourea
CID 6902921
1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4164243
1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea
CID 7575221
[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 5375307

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea (CID 6903322) is 1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea is CNC(=S)N/N=C/c1cccc(/C=N/NC(=S)NC)c1.
What is the InChIKey of 1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea?
The InChIKey is QOQLMCNKIATBLO-BGPOSVGRSA-N. The full InChI is InChI=1S/C12H16N6S2/c1-13-11(19)17-15-7-9-4-3-5-10(6-9)8-16-18-12(20)14-2/h3-8H,1-2H3,(H2,13,17,19)(H2,14,18,20)/b15-7+,16-8+.
What are the key properties of 1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea?
1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea has a molecular weight of 308.44 g/mol, XLogP of 0.54, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 6903322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).