[[3-(cyanomethyl)phenyl]methylideneamino]thiourea

C10H10N4S — CID 168536537

IUPAC[[3-(cyanomethyl)phenyl]methylideneamino]thiourea
SMILESN#CCc1cccc(C=NNC(N)=S)c1
InChIInChI=1S/C10H10N4S/c11-5-4-8-2-1-3-9(6-8)7-13-14-10(12)15/h1-3,6-7H,4H2,(H3,12,14,15)
InChIKeyWVMYQMJQFNQGIE-UHFFFAOYSA-N
MW218.28 g/mol
LogP0.92
Rot. Bonds3

About [[3-(cyanomethyl)phenyl]methylideneamino]thiourea

[[3-(cyanomethyl)phenyl]methylideneamino]thiourea (PubChem CID 168536537) has the molecular formula C10H10N4S and a molecular weight of 218.28 g/mol. Its IUPAC name is [[3-(cyanomethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[3-(cyanomethyl)phenyl]methylideneamino]thiourea
PubChem CID168536537
Molecular FormulaC10H10N4S
Molecular Weight218.28 g/mol
Exact Mass218.06
IUPAC Name[[3-(cyanomethyl)phenyl]methylideneamino]thiourea
SMILESN#CCc1cccc(C=NNC(N)=S)c1
InChIInChI=1S/C10H10N4S/c11-5-4-8-2-1-3-9(6-8)7-13-14-10(12)15/h1-3,6-7H,4H2,(H3,12,14,15)
InChIKeyWVMYQMJQFNQGIE-UHFFFAOYSA-N
XLogP0.92
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 50.92
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'}

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Related Compounds

[[3-(cyanomethyl)phenyl]methylideneamino]urea
CID 168534094
[(E)-(3-cyanophenyl)methylideneamino]thiourea
CID 57461900
[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea
CID 168536231
[[3-(3-cyanopropoxy)phenyl]methylideneamino]thiourea
CID 168535642
[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 5375307
[(E)-(3-bromophenyl)methylideneamino]thiourea
CID 7695054
[[3-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea
CID 168534558
[(E)-(3-nitrosophenyl)methylideneamino]thiourea
CID 19165032
[[3-[4-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea
CID 168534984
3-[(carbamothioylhydrazinylidene)methyl]benzoic acid
CID 71395516
[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 900233
[[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168534153

Frequently Asked Questions

What is the IUPAC name of [[3-(cyanomethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of [[3-(cyanomethyl)phenyl]methylideneamino]thiourea (CID 168536537) is [[3-(cyanomethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[3-(cyanomethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[3-(cyanomethyl)phenyl]methylideneamino]thiourea is N#CCc1cccc(C=NNC(N)=S)c1.
What is the InChIKey of [[3-(cyanomethyl)phenyl]methylideneamino]thiourea?
The InChIKey is WVMYQMJQFNQGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4S/c11-5-4-8-2-1-3-9(6-8)7-13-14-10(12)15/h1-3,6-7H,4H2,(H3,12,14,15).
What are the key properties of [[3-(cyanomethyl)phenyl]methylideneamino]thiourea?
[[3-(cyanomethyl)phenyl]methylideneamino]thiourea has a molecular weight of 218.28 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(cyanomethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168536537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).