(pyridin-1-ium-4-ylmethylideneamino)thiourea

C7H9N4S+ — CID 135545111

IUPAC(pyridin-1-ium-4-ylmethylideneamino)thiourea
SMILESNC(=S)NN=Cc1cc[nH+]cc1
InChIInChI=1S/C7H8N4S/c8-7(12)11-10-5-6-1-3-9-4-2-6/h1-5H,(H3,8,11,12)/p+1
InChIKeyQTSJJDIDTYFLFC-UHFFFAOYSA-O
MW181.24 g/mol
LogP-0.33
Rot. Bonds2

About (pyridin-1-ium-4-ylmethylideneamino)thiourea

(pyridin-1-ium-4-ylmethylideneamino)thiourea (PubChem CID 135545111) has the molecular formula C7H9N4S+ and a molecular weight of 181.24 g/mol. Its IUPAC name is (pyridin-1-ium-4-ylmethylideneamino)thiourea.

Molecular Properties

Compound Name(pyridin-1-ium-4-ylmethylideneamino)thiourea
PubChem CID135545111
Molecular FormulaC7H9N4S+
Molecular Weight181.24 g/mol
Exact Mass181.05
IUPAC Name(pyridin-1-ium-4-ylmethylideneamino)thiourea
SMILESNC(=S)NN=Cc1cc[nH+]cc1
InChIInChI=1S/C7H8N4S/c8-7(12)11-10-5-6-1-3-9-4-2-6/h1-5H,(H3,8,11,12)/p+1
InChIKeyQTSJJDIDTYFLFC-UHFFFAOYSA-O
XLogP-0.33
TPSA64.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 6433252
[(4-ethylphenyl)methylideneamino]thiourea
CID 724608
[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
CID 139078865
[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 6474556
[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
CID 172958420
benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+)
CID 86574279
[(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 681134
(furan-3-ylmethylideneamino)thiourea
CID 71406800
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[(4-tert-butylsulfanylphenyl)methylideneamino]thiourea
CID 168536270
[4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate
CID 168535389

Frequently Asked Questions

What is the IUPAC name of (pyridin-1-ium-4-ylmethylideneamino)thiourea?
The IUPAC name of (pyridin-1-ium-4-ylmethylideneamino)thiourea (CID 135545111) is (pyridin-1-ium-4-ylmethylideneamino)thiourea.
What is the SMILES notation for (pyridin-1-ium-4-ylmethylideneamino)thiourea?
The canonical SMILES for (pyridin-1-ium-4-ylmethylideneamino)thiourea is NC(=S)NN=Cc1cc[nH+]cc1.
What is the InChIKey of (pyridin-1-ium-4-ylmethylideneamino)thiourea?
The InChIKey is QTSJJDIDTYFLFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H8N4S/c8-7(12)11-10-5-6-1-3-9-4-2-6/h1-5H,(H3,8,11,12)/p+1.
What are the key properties of (pyridin-1-ium-4-ylmethylideneamino)thiourea?
(pyridin-1-ium-4-ylmethylideneamino)thiourea has a molecular weight of 181.24 g/mol, XLogP of -0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (pyridin-1-ium-4-ylmethylideneamino)thiourea is sourced from PubChem (CID 135545111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).