[(E)-(4-formylphenyl)methylideneamino]thiourea

C18H18N6O2S2 — CID 139086855

IUPAC[(E)-(4-formylphenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(C=O)cc1.NC(=S)N/N=C/c1ccc(C=O)cc1
InChIInChI=1S/2C9H9N3OS/c2*10-9(14)12-11-5-7-1-3-8(6-13)4-2-7/h2*1-6H,(H3,10,12,14)/b2*11-5+
InChIKeyGQNVJRPDQKTSMY-PBVXUKAZSA-N
MW414.52 g/mol
LogP1.33
Rot. Bonds6

About [(E)-(4-formylphenyl)methylideneamino]thiourea

[(E)-(4-formylphenyl)methylideneamino]thiourea (PubChem CID 139086855) has the molecular formula C18H18N6O2S2 and a molecular weight of 414.52 g/mol. Its IUPAC name is [(E)-(4-formylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(4-formylphenyl)methylideneamino]thiourea
PubChem CID139086855
Molecular FormulaC18H18N6O2S2
Molecular Weight414.52 g/mol
Exact Mass414.09
IUPAC Name[(E)-(4-formylphenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(C=O)cc1.NC(=S)N/N=C/c1ccc(C=O)cc1
InChIInChI=1S/2C9H9N3OS/c2*10-9(14)12-11-5-7-1-3-8(6-13)4-2-7/h2*1-6H,(H3,10,12,14)/b2*11-5+
InChIKeyGQNVJRPDQKTSMY-PBVXUKAZSA-N
XLogP1.33
TPSA134.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[(E)-(4-formylphenyl)methylideneamino]-3-methylthiourea
CID 139086841
[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 6433252
(pyridin-1-ium-4-ylmethylideneamino)thiourea
CID 135545111
[(4-ethylphenyl)methylideneamino]thiourea
CID 724608
[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
CID 139078865
[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 6474556
benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+)
CID 86574279
[(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 681134
N-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]-2,2,2-trichloroacetamide
CID 134117561
[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
CID 172958420
[(4-tert-butylsulfanylphenyl)methylideneamino]thiourea
CID 168536270
[4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate
CID 168535389

Frequently Asked Questions

What is the IUPAC name of [(E)-(4-formylphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(4-formylphenyl)methylideneamino]thiourea (CID 139086855) is [(E)-(4-formylphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(4-formylphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(4-formylphenyl)methylideneamino]thiourea is NC(=S)N/N=C/c1ccc(C=O)cc1.NC(=S)N/N=C/c1ccc(C=O)cc1.
What is the InChIKey of [(E)-(4-formylphenyl)methylideneamino]thiourea?
The InChIKey is GQNVJRPDQKTSMY-PBVXUKAZSA-N. The full InChI is InChI=1S/2C9H9N3OS/c2*10-9(14)12-11-5-7-1-3-8(6-13)4-2-7/h2*1-6H,(H3,10,12,14)/b2*11-5+.
What are the key properties of [(E)-(4-formylphenyl)methylideneamino]thiourea?
[(E)-(4-formylphenyl)methylideneamino]thiourea has a molecular weight of 414.52 g/mol, XLogP of 1.33, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-formylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 139086855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).