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

C13H15F2N3OS — CID 43012257

IUPAC1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESFc1ccc(/C=N/NC(=S)NCC2CCCO2)cc1F
InChIInChI=1S/C13H15F2N3OS/c14-11-4-3-9(6-12(11)15)7-17-18-13(20)16-8-10-2-1-5-19-10/h3-4,6-7,10H,1-2,5,8H2,(H2,16,18,20)/b17-7+
InChIKeyPAYIMKGDGGETDN-REZTVBANSA-N
MW299.35 g/mol
LogP1.94
Rot. Bonds4

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

1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 43012257) has the molecular formula C13H15F2N3OS and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID43012257
Molecular FormulaC13H15F2N3OS
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESFc1ccc(/C=N/NC(=S)NCC2CCCO2)cc1F
InChIInChI=1S/C13H15F2N3OS/c14-11-4-3-9(6-12(11)15)7-17-18-13(20)16-8-10-2-1-5-19-10/h3-4,6-7,10H,1-2,5,8H2,(H2,16,18,20)/b17-7+
InChIKeyPAYIMKGDGGETDN-REZTVBANSA-N
XLogP1.94
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.94
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

1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 6922719
1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 3956090
1-(oxolan-2-ylmethyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 18271462
1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 18272725
1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9409736
1-[(Z)-(4-anilinophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7602035
1-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135933860
1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 135606352
1-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9411058
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5457272
1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 42992170
1-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 3884950

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea (CID 43012257) is 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is Fc1ccc(/C=N/NC(=S)NCC2CCCO2)cc1F.
What is the InChIKey of 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is PAYIMKGDGGETDN-REZTVBANSA-N. The full InChI is InChI=1S/C13H15F2N3OS/c14-11-4-3-9(6-12(11)15)7-17-18-13(20)16-8-10-2-1-5-19-10/h3-4,6-7,10H,1-2,5,8H2,(H2,16,18,20)/b17-7+.
What are the key properties of 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 299.35 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 43012257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).