1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea

C16H15ClFN3S — CID 42912592

IUPAC1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
SMILESFc1cccc(Cl)c1/C=N/NC(=S)NCCc1ccccc1
InChIInChI=1S/C16H15ClFN3S/c17-14-7-4-8-15(18)13(14)11-20-21-16(22)19-10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H2,19,21,22)/b20-11+
InChIKeyBDUVELMMBSSBRN-RGVLZGJSSA-N
MW335.84 g/mol
LogP3.52
Rot. Bonds5

About 1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea

1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea (PubChem CID 42912592) has the molecular formula C16H15ClFN3S and a molecular weight of 335.84 g/mol. Its IUPAC name is 1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
PubChem CID42912592
Molecular FormulaC16H15ClFN3S
Molecular Weight335.84 g/mol
Exact Mass335.07
IUPAC Name1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
SMILESFc1cccc(Cl)c1/C=N/NC(=S)NCCc1ccccc1
InChIInChI=1S/C16H15ClFN3S/c17-14-7-4-8-15(18)13(14)11-20-21-16(22)19-10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H2,19,21,22)/b20-11+
InChIKeyBDUVELMMBSSBRN-RGVLZGJSSA-N
XLogP3.52
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.52
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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Related Compounds

1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7539503
1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea
CID 110337009
1-(2-phenylethyl)-3-[(Z)-[4-[(Z)-(2-phenylethylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
CID 6146871
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6902686
N-[(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 4166236
1-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 9153751
1-(2-fluorophenyl)-3-(2-phenylethyl)thiourea
CID 2298907
N'-[(2-fluorophenyl)methylideneamino]-N-(2-phenylethyl)oxamide
CID 2248791
N-[(2-chloro-6-fluorophenyl)methylideneamino]-2,2-diphenylacetamide
CID 4980565
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657919
[(1R)-1-(2-chloro-6-fluorophenyl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium
CID 8696561
1-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 3524205

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea (CID 42912592) is 1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea is Fc1cccc(Cl)c1/C=N/NC(=S)NCCc1ccccc1.
What is the InChIKey of 1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The InChIKey is BDUVELMMBSSBRN-RGVLZGJSSA-N. The full InChI is InChI=1S/C16H15ClFN3S/c17-14-7-4-8-15(18)13(14)11-20-21-16(22)19-10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H2,19,21,22)/b20-11+.
What are the key properties of 1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea has a molecular weight of 335.84 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 42912592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).