[[4-cyano-3-(trifluoromethyl)phenyl]methylideneamino]thiourea

C10H7F3N4S — CID 168535871

IUPAC[[4-cyano-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESN#Cc1ccc(C=NNC(N)=S)cc1C(F)(F)F
InChIInChI=1S/C10H7F3N4S/c11-10(12,13)8-3-6(1-2-7(8)4-14)5-16-17-9(15)18/h1-3,5H,(H3,15,17,18)
InChIKeyJKZFRAOYODTXDH-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.74
Rot. Bonds2

About [[4-cyano-3-(trifluoromethyl)phenyl]methylideneamino]thiourea

[[4-cyano-3-(trifluoromethyl)phenyl]methylideneamino]thiourea (PubChem CID 168535871) has the molecular formula C10H7F3N4S and a molecular weight of 272.26 g/mol. Its IUPAC name is [[4-cyano-3-(trifluoromethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-cyano-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
PubChem CID168535871
Molecular FormulaC10H7F3N4S
Molecular Weight272.26 g/mol
Exact Mass272.03
IUPAC Name[[4-cyano-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESN#Cc1ccc(C=NNC(N)=S)cc1C(F)(F)F
InChIInChI=1S/C10H7F3N4S/c11-10(12,13)8-3-6(1-2-7(8)4-14)5-16-17-9(15)18/h1-3,5H,(H3,15,17,18)
InChIKeyJKZFRAOYODTXDH-UHFFFAOYSA-N
XLogP1.74
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.74
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

4-cyano-3-(trifluoromethyl)benzamide
CID 22284887
[(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 681134
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
[[2,3-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 168536298
1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea
CID 88904021
[[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168534153
[[3-(cyanomethyl)phenyl]methylideneamino]thiourea
CID 168536537
[(3,4-dinitrophenyl)methylideneamino]thiourea
CID 168536343
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea
CID 116509070
[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 76571999
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]thiourea
CID 168536237

Frequently Asked Questions

What is the IUPAC name of [[4-cyano-3-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of [[4-cyano-3-(trifluoromethyl)phenyl]methylideneamino]thiourea (CID 168535871) is [[4-cyano-3-(trifluoromethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-cyano-3-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-cyano-3-(trifluoromethyl)phenyl]methylideneamino]thiourea is N#Cc1ccc(C=NNC(N)=S)cc1C(F)(F)F.
What is the InChIKey of [[4-cyano-3-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The InChIKey is JKZFRAOYODTXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N4S/c11-10(12,13)8-3-6(1-2-7(8)4-14)5-16-17-9(15)18/h1-3,5H,(H3,15,17,18).
What are the key properties of [[4-cyano-3-(trifluoromethyl)phenyl]methylideneamino]thiourea?
[[4-cyano-3-(trifluoromethyl)phenyl]methylideneamino]thiourea has a molecular weight of 272.26 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-cyano-3-(trifluoromethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168535871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).