1-[(4-fluorophenyl)methyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea

C16H15FN4O2S — CID 8870421

IUPAC1-[(4-fluorophenyl)methyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
SMILESC/C(=N/NC(=S)NCc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15FN4O2S/c1-11(13-3-2-4-15(9-13)21(22)23)19-20-16(24)18-10-12-5-7-14(17)8-6-12/h2-9H,10H2,1H3,(H2,18,20,24)/b19-11-
InChIKeyQDWNULSANFYPIV-ODLFYWEKSA-N
MW346.39 g/mol
LogP3.12
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea

1-[(4-fluorophenyl)methyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea (PubChem CID 8870421) has the molecular formula C16H15FN4O2S and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
PubChem CID8870421
Molecular FormulaC16H15FN4O2S
Molecular Weight346.39 g/mol
Exact Mass346.09
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
SMILESC/C(=N/NC(=S)NCc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15FN4O2S/c1-11(13-3-2-4-15(9-13)21(22)23)19-20-16(24)18-10-12-5-7-14(17)8-6-12/h2-9H,10H2,1H3,(H2,18,20,24)/b19-11-
InChIKeyQDWNULSANFYPIV-ODLFYWEKSA-N
XLogP3.12
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

N-[1-(4-fluorophenyl)ethylideneamino]-3-nitrobenzamide
CID 3353114
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 5391961
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4014634
1-(4-methylphenyl)-3-[1-(3-nitrophenyl)ethylideneamino]thiourea
CID 789048
1-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 8870557
1-(3-methylphenyl)-3-[(E)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 5331689
2-(4-ethylphenyl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 126369200
2-(3,4-dimethylphenyl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 4014223
N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3472309

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea (CID 8870421) is 1-[(4-fluorophenyl)methyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea is C/C(=N/NC(=S)NCc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea?
The InChIKey is QDWNULSANFYPIV-ODLFYWEKSA-N. The full InChI is InChI=1S/C16H15FN4O2S/c1-11(13-3-2-4-15(9-13)21(22)23)19-20-16(24)18-10-12-5-7-14(17)8-6-12/h2-9H,10H2,1H3,(H2,18,20,24)/b19-11-.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea?
1-[(4-fluorophenyl)methyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea has a molecular weight of 346.39 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea is sourced from PubChem (CID 8870421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).