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

C9H8N4S — CID 57461900

IUPAC[(E)-(3-cyanophenyl)methylideneamino]thiourea
SMILESN#Cc1cccc(/C=N/NC(N)=S)c1
InChIInChI=1S/C9H8N4S/c10-5-7-2-1-3-8(4-7)6-12-13-9(11)14/h1-4,6H,(H3,11,13,14)/b12-6+
InChIKeyTWBRRKXSNJKIRT-WUXMJOGZSA-N
MW204.26 g/mol
LogP0.73
Rot. Bonds2

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

[(E)-(3-cyanophenyl)methylideneamino]thiourea (PubChem CID 57461900) has the molecular formula C9H8N4S and a molecular weight of 204.26 g/mol. Its IUPAC name is [(E)-(3-cyanophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(3-cyanophenyl)methylideneamino]thiourea
PubChem CID57461900
Molecular FormulaC9H8N4S
Molecular Weight204.26 g/mol
Exact Mass204.05
IUPAC Name[(E)-(3-cyanophenyl)methylideneamino]thiourea
SMILESN#Cc1cccc(/C=N/NC(N)=S)c1
InChIInChI=1S/C9H8N4S/c10-5-7-2-1-3-8(4-7)6-12-13-9(11)14/h1-4,6H,(H3,11,13,14)/b12-6+
InChIKeyTWBRRKXSNJKIRT-WUXMJOGZSA-N
XLogP0.73
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.26
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze [(E)-(3-cyanophenyl)methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[(E)-3-(3-cyanophenyl)prop-2-enylidene]amino]thiourea
CID 173040513
[[3-(cyanomethyl)phenyl]methylideneamino]thiourea
CID 168536537
[(E)-(3-bromophenyl)methylideneamino]thiourea
CID 7695054
[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 5375307
[(E)-(3-nitrosophenyl)methylideneamino]thiourea
CID 19165032
3-[(carbamothioylhydrazinylidene)methyl]benzoic acid
CID 71395516
[[3-(3-cyanopropoxy)phenyl]methylideneamino]thiourea
CID 168535642
[[4-cyano-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 168535871
[[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168534153
[(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 681134
[[3-[4-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea
CID 168534984
[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
CID 172958420

Frequently Asked Questions

What is the IUPAC name of [(E)-(3-cyanophenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(3-cyanophenyl)methylideneamino]thiourea (CID 57461900) is [(E)-(3-cyanophenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(3-cyanophenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(3-cyanophenyl)methylideneamino]thiourea is N#Cc1cccc(/C=N/NC(N)=S)c1.
What is the InChIKey of [(E)-(3-cyanophenyl)methylideneamino]thiourea?
The InChIKey is TWBRRKXSNJKIRT-WUXMJOGZSA-N. The full InChI is InChI=1S/C9H8N4S/c10-5-7-2-1-3-8(4-7)6-12-13-9(11)14/h1-4,6H,(H3,11,13,14)/b12-6+.
What are the key properties of [(E)-(3-cyanophenyl)methylideneamino]thiourea?
[(E)-(3-cyanophenyl)methylideneamino]thiourea has a molecular weight of 204.26 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-cyanophenyl)methylideneamino]thiourea is sourced from PubChem (CID 57461900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).