[(E)-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]thiourea

C11H14N6OS2 — CID 135549494

IUPAC[(E)-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]thiourea
SMILESCc1cc(/C=N/NC(N)=S)c(O)c(/C=N/NC(N)=S)c1
InChIInChI=1S/C11H14N6OS2/c1-6-2-7(4-14-16-10(12)19)9(18)8(3-6)5-15-17-11(13)20/h2-5,18H,1H3,(H3,12,16,19)(H3,13,17,20)/b14-4+,15-5+
InChIKeyOLUYNXKJNKHQEW-VHUAAIQRSA-N
MW310.41 g/mol
LogP0.03
Rot. Bonds4

About [(E)-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]thiourea

[(E)-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]thiourea (PubChem CID 135549494) has the molecular formula C11H14N6OS2 and a molecular weight of 310.41 g/mol. Its IUPAC name is [(E)-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]thiourea
PubChem CID135549494
Molecular FormulaC11H14N6OS2
Molecular Weight310.41 g/mol
Exact Mass310.07
IUPAC Name[(E)-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]thiourea
SMILESCc1cc(/C=N/NC(N)=S)c(O)c(/C=N/NC(N)=S)c1
InChIInChI=1S/C11H14N6OS2/c1-6-2-7(4-14-16-10(12)19)9(18)8(3-6)5-15-17-11(13)20/h2-5,18H,1H3,(H3,12,16,19)(H3,13,17,20)/b14-4+,15-5+
InChIKeyOLUYNXKJNKHQEW-VHUAAIQRSA-N
XLogP0.03
TPSA121.05 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 50.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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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Frequently Asked Questions

What is the IUPAC name of [(E)-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]thiourea (CID 135549494) is [(E)-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]thiourea is Cc1cc(/C=N/NC(N)=S)c(O)c(/C=N/NC(N)=S)c1.
What is the InChIKey of [(E)-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]thiourea?
The InChIKey is OLUYNXKJNKHQEW-VHUAAIQRSA-N. The full InChI is InChI=1S/C11H14N6OS2/c1-6-2-7(4-14-16-10(12)19)9(18)8(3-6)5-15-17-11(13)20/h2-5,18H,1H3,(H3,12,16,19)(H3,13,17,20)/b14-4+,15-5+.
What are the key properties of [(E)-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]thiourea?
[(E)-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]thiourea has a molecular weight of 310.41 g/mol, XLogP of 0.03, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]thiourea is sourced from PubChem (CID 135549494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).