[[2-propoxy-5-(trifluoromethyl)phenyl]methylideneamino]thiourea

C12H14F3N3OS — CID 168536005

IUPAC[[2-propoxy-5-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESCCCOc1ccc(C(F)(F)F)cc1C=NNC(N)=S
InChIInChI=1S/C12H14F3N3OS/c1-2-5-19-10-4-3-9(12(13,14)15)6-8(10)7-17-18-11(16)20/h3-4,6-7H,2,5H2,1H3,(H3,16,18,20)
InChIKeyUJEPVHBMOIQYMS-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.66
Rot. Bonds5

About [[2-propoxy-5-(trifluoromethyl)phenyl]methylideneamino]thiourea

[[2-propoxy-5-(trifluoromethyl)phenyl]methylideneamino]thiourea (PubChem CID 168536005) has the molecular formula C12H14F3N3OS and a molecular weight of 305.33 g/mol. Its IUPAC name is [[2-propoxy-5-(trifluoromethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2-propoxy-5-(trifluoromethyl)phenyl]methylideneamino]thiourea
PubChem CID168536005
Molecular FormulaC12H14F3N3OS
Molecular Weight305.33 g/mol
Exact Mass305.08
IUPAC Name[[2-propoxy-5-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESCCCOc1ccc(C(F)(F)F)cc1C=NNC(N)=S
InChIInChI=1S/C12H14F3N3OS/c1-2-5-19-10-4-3-9(12(13,14)15)6-8(10)7-17-18-11(16)20/h3-4,6-7H,2,5H2,1H3,(H3,16,18,20)
InChIKeyUJEPVHBMOIQYMS-UHFFFAOYSA-N
XLogP2.66
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.66
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 [[2-propoxy-5-(trifluoromethyl)phenyl]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

[(4-fluoro-3-propoxyphenyl)methylideneamino]thiourea
CID 168534432
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea
CID 5412812
[(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 57360365
4-methyl-N-[[2-propoxy-5-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 168619138
[3-[(carbamothioylhydrazinylidene)methyl]-4-ethoxyphenyl]boronic acid
CID 168535099
[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881283
[(4-butoxy-3-methylphenyl)methylideneamino]thiourea
CID 168534425
[(3,5-dimethyl-4-propoxyphenyl)methylideneamino]thiourea
CID 168535461
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide
CID 51061812
[(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea
CID 168534419
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
[(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139236029

Frequently Asked Questions

What is the IUPAC name of [[2-propoxy-5-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of [[2-propoxy-5-(trifluoromethyl)phenyl]methylideneamino]thiourea (CID 168536005) is [[2-propoxy-5-(trifluoromethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2-propoxy-5-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2-propoxy-5-(trifluoromethyl)phenyl]methylideneamino]thiourea is CCCOc1ccc(C(F)(F)F)cc1C=NNC(N)=S.
What is the InChIKey of [[2-propoxy-5-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The InChIKey is UJEPVHBMOIQYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3OS/c1-2-5-19-10-4-3-9(12(13,14)15)6-8(10)7-17-18-11(16)20/h3-4,6-7H,2,5H2,1H3,(H3,16,18,20).
What are the key properties of [[2-propoxy-5-(trifluoromethyl)phenyl]methylideneamino]thiourea?
[[2-propoxy-5-(trifluoromethyl)phenyl]methylideneamino]thiourea has a molecular weight of 305.33 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-propoxy-5-(trifluoromethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168536005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).