1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea

C13H15BrFN3OS — CID 18272725

IUPAC1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESFc1ccc(Br)cc1/C=N/NC(=S)NCC1CCCO1
InChIInChI=1S/C13H15BrFN3OS/c14-10-3-4-12(15)9(6-10)7-17-18-13(20)16-8-11-2-1-5-19-11/h3-4,6-7,11H,1-2,5,8H2,(H2,16,18,20)/b17-7+
InChIKeyOYWMLUOUIKNIRN-REZTVBANSA-N
MW360.25 g/mol
LogP2.57
Rot. Bonds4

About 1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea

1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 18272725) has the molecular formula C13H15BrFN3OS and a molecular weight of 360.25 g/mol. Its IUPAC name is 1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID18272725
Molecular FormulaC13H15BrFN3OS
Molecular Weight360.25 g/mol
Exact Mass359.01
IUPAC Name1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESFc1ccc(Br)cc1/C=N/NC(=S)NCC1CCCO1
InChIInChI=1S/C13H15BrFN3OS/c14-10-3-4-12(15)9(6-10)7-17-18-13(20)16-8-11-2-1-5-19-11/h3-4,6-7,11H,1-2,5,8H2,(H2,16,18,20)/b17-7+
InChIKeyOYWMLUOUIKNIRN-REZTVBANSA-N
XLogP2.57
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 52.57
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-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 43012257
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 6922719
1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 42992170
1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409749
1-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135933860
1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 135716333
1-(oxolan-2-ylmethyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 18271462
1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 3956090
1-[(Z)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 6926234
1-[(Z)-1-(3-bromophenyl)propylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409720
1-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9147193
1-[(E)-1H-indol-3-ylmethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135726700

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea (CID 18272725) is 1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is Fc1ccc(Br)cc1/C=N/NC(=S)NCC1CCCO1.
What is the InChIKey of 1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is OYWMLUOUIKNIRN-REZTVBANSA-N. The full InChI is InChI=1S/C13H15BrFN3OS/c14-10-3-4-12(15)9(6-10)7-17-18-13(20)16-8-11-2-1-5-19-11/h3-4,6-7,11H,1-2,5,8H2,(H2,16,18,20)/b17-7+.
What are the key properties of 1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 360.25 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 18272725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).