1-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]thiourea

C12H12F3N3S — CID 5130912

IUPAC1-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESC=CCNC(=S)NN=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3S/c1-2-6-16-11(19)18-17-8-9-4-3-5-10(7-9)12(13,14)15/h2-5,7-8H,1,6H2,(H2,16,18,19)
InChIKeyYDFUIASYAIMKLX-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.69
Rot. Bonds4

About 1-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]thiourea

1-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]thiourea (PubChem CID 5130912) has the molecular formula C12H12F3N3S and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
PubChem CID5130912
Molecular FormulaC12H12F3N3S
Molecular Weight287.31 g/mol
Exact Mass287.07
IUPAC Name1-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESC=CCNC(=S)NN=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3S/c1-2-6-16-11(19)18-17-8-9-4-3-5-10(7-9)12(13,14)15/h2-5,7-8H,1,6H2,(H2,16,18,19)
InChIKeyYDFUIASYAIMKLX-UHFFFAOYSA-N
XLogP2.69
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]thiourea with MolForge

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Related Compounds

1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7695022
1-[(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 3625967
1-(2,3-dimethylphenyl)-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 6905753
1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 7694999
N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 5341237
4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6868487
1-[(Z)-[3-[fluoro(diiodo)methyl]phenyl]methylideneamino]-3-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]urea
CID 148980870
1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7539503
1-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135731072
2-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 4924395
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135717163
4-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 110841790

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of 1-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]thiourea (CID 5130912) is 1-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]thiourea is C=CCNC(=S)NN=Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The InChIKey is YDFUIASYAIMKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3S/c1-2-6-16-11(19)18-17-8-9-4-3-5-10(7-9)12(13,14)15/h2-5,7-8H,1,6H2,(H2,16,18,19).
What are the key properties of 1-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]thiourea?
1-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]thiourea has a molecular weight of 287.31 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 5130912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).