[(E)-(3-nitrosophenyl)methylideneamino]thiourea

C8H8N4OS — CID 19165032

IUPAC[(E)-(3-nitrosophenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cccc(N=O)c1
InChIInChI=1S/C8H8N4OS/c9-8(14)11-10-5-6-2-1-3-7(4-6)12-13/h1-5H,(H3,9,11,14)/b10-5+
InChIKeyPKYAXJZSYQJOBO-BJMVGYQFSA-N
MW208.25 g/mol
LogP1.25
Rot. Bonds3

About [(E)-(3-nitrosophenyl)methylideneamino]thiourea

[(E)-(3-nitrosophenyl)methylideneamino]thiourea (PubChem CID 19165032) has the molecular formula C8H8N4OS and a molecular weight of 208.25 g/mol. Its IUPAC name is [(E)-(3-nitrosophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(3-nitrosophenyl)methylideneamino]thiourea
PubChem CID19165032
Molecular FormulaC8H8N4OS
Molecular Weight208.25 g/mol
Exact Mass208.04
IUPAC Name[(E)-(3-nitrosophenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cccc(N=O)c1
InChIInChI=1S/C8H8N4OS/c9-8(14)11-10-5-6-2-1-3-7(4-6)12-13/h1-5H,(H3,9,11,14)/b10-5+
InChIKeyPKYAXJZSYQJOBO-BJMVGYQFSA-N
XLogP1.25
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 51.25
H-Bond Donors ≤ 52
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

[(E)-(3-bromophenyl)methylideneamino]thiourea
CID 7695054
[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 5375307
3-[(carbamothioylhydrazinylidene)methyl]benzoic acid
CID 71395516
[(E)-(3-cyanophenyl)methylideneamino]thiourea
CID 57461900
[[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168534153
[[3-(cyanomethyl)phenyl]methylideneamino]thiourea
CID 168536537
[(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 681134
2-[3-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid
CID 168536180
[[3-[4-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea
CID 168534984
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 6433252
[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
CID 172958420

Frequently Asked Questions

What is the IUPAC name of [(E)-(3-nitrosophenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(3-nitrosophenyl)methylideneamino]thiourea (CID 19165032) is [(E)-(3-nitrosophenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(3-nitrosophenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(3-nitrosophenyl)methylideneamino]thiourea is NC(=S)N/N=C/c1cccc(N=O)c1.
What is the InChIKey of [(E)-(3-nitrosophenyl)methylideneamino]thiourea?
The InChIKey is PKYAXJZSYQJOBO-BJMVGYQFSA-N. The full InChI is InChI=1S/C8H8N4OS/c9-8(14)11-10-5-6-2-1-3-7(4-6)12-13/h1-5H,(H3,9,11,14)/b10-5+.
What are the key properties of [(E)-(3-nitrosophenyl)methylideneamino]thiourea?
[(E)-(3-nitrosophenyl)methylideneamino]thiourea has a molecular weight of 208.25 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-nitrosophenyl)methylideneamino]thiourea is sourced from PubChem (CID 19165032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).