1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea

C16H15F2N3S — CID 6909017

IUPAC1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
SMILESFc1ccc(/C=N/NC(=S)NCCc2ccccc2)cc1F
InChIInChI=1S/C16H15F2N3S/c17-14-7-6-13(10-15(14)18)11-20-21-16(22)19-9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H2,19,21,22)/b20-11+
InChIKeyIWPSAYWTXWFNIA-RGVLZGJSSA-N
MW319.38 g/mol
LogP3.01
Rot. Bonds5

About 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea

1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea (PubChem CID 6909017) has the molecular formula C16H15F2N3S and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
PubChem CID6909017
Molecular FormulaC16H15F2N3S
Molecular Weight319.38 g/mol
Exact Mass319.10
IUPAC Name1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
SMILESFc1ccc(/C=N/NC(=S)NCCc2ccccc2)cc1F
InChIInChI=1S/C16H15F2N3S/c17-14-7-6-13(10-15(14)18)11-20-21-16(22)19-9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H2,19,21,22)/b20-11+
InChIKeyIWPSAYWTXWFNIA-RGVLZGJSSA-N
XLogP3.01
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea (CID 6909017) is 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea is Fc1ccc(/C=N/NC(=S)NCCc2ccccc2)cc1F.
What is the InChIKey of 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The InChIKey is IWPSAYWTXWFNIA-RGVLZGJSSA-N. The full InChI is InChI=1S/C16H15F2N3S/c17-14-7-6-13(10-15(14)18)11-20-21-16(22)19-9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H2,19,21,22)/b20-11+.
What are the key properties of 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea has a molecular weight of 319.38 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 6909017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).