1-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea

C12H12F3N3S — CID 6905677

IUPAC1-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3N3S/c1-2-7-16-11(19)18-17-8-9-3-5-10(6-4-9)12(13,14)15/h2-6,8H,1,7H2,(H2,16,18,19)/b17-8+
InChIKeyDPENFQFKWBCPJX-CAOOACKPSA-N
MW287.31 g/mol
LogP2.69
Rot. Bonds4

About 1-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea

1-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea (PubChem CID 6905677) has the molecular formula C12H12F3N3S and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
PubChem CID6905677
Molecular FormulaC12H12F3N3S
Molecular Weight287.31 g/mol
Exact Mass287.07
IUPAC Name1-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3N3S/c1-2-7-16-11(19)18-17-8-9-3-5-10(6-4-9)12(13,14)15/h2-6,8H,1,7H2,(H2,16,18,19)/b17-8+
InChIKeyDPENFQFKWBCPJX-CAOOACKPSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of 1-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea (CID 6905677) is 1-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea is C=CCNC(=S)N/N=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The InChIKey is DPENFQFKWBCPJX-CAOOACKPSA-N. The full InChI is InChI=1S/C12H12F3N3S/c1-2-7-16-11(19)18-17-8-9-3-5-10(6-4-9)12(13,14)15/h2-6,8H,1,7H2,(H2,16,18,19)/b17-8+.
What are the key properties of 1-prop-2-enyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
1-prop-2-enyl-3-[(E)-[4-(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-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 6905677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).