1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea

C15H12F2N4O2S2 — CID 7966184

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1ccccc1/C=N\NC(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H12F2N4O2S2/c16-14(17)25-12-7-5-11(6-8-12)19-15(24)20-18-9-10-3-1-2-4-13(10)21(22)23/h1-9,14H,(H2,19,20,24)/b18-9-
InChIKeyDTFASBCVRVWJSJ-NVMNQCDNSA-N
MW382.42 g/mol
LogP4.23
Rot. Bonds6

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea

1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea (PubChem CID 7966184) has the molecular formula C15H12F2N4O2S2 and a molecular weight of 382.42 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
PubChem CID7966184
Molecular FormulaC15H12F2N4O2S2
Molecular Weight382.42 g/mol
Exact Mass382.04
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1ccccc1/C=N\NC(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H12F2N4O2S2/c16-14(17)25-12-7-5-11(6-8-12)19-15(24)20-18-9-10-3-1-2-4-13(10)21(22)23/h1-9,14H,(H2,19,20,24)/b18-9-
InChIKeyDTFASBCVRVWJSJ-NVMNQCDNSA-N
XLogP4.23
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea
CID 777040
N-[4-(difluoromethylsulfanyl)phenyl]-2-[(E)-(2-nitrophenyl)methylideneamino]oxyacetamide
CID 18287902
1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
CID 6164365
1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea
CID 6904278
1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea
CID 6175262
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
2-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5414501
1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 6864430
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]thiourea
CID 9155482
N-(4-methoxyphenyl)-N'-[(E)-(2-nitrophenyl)methylideneamino]oxamide
CID 19660912
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
CID 9122061

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea (CID 7966184) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea is O=[N+]([O-])c1ccccc1/C=N\NC(=S)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea?
The InChIKey is DTFASBCVRVWJSJ-NVMNQCDNSA-N. The full InChI is InChI=1S/C15H12F2N4O2S2/c16-14(17)25-12-7-5-11(6-8-12)19-15(24)20-18-9-10-3-1-2-4-13(10)21(22)23/h1-9,14H,(H2,19,20,24)/b18-9-.
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea has a molecular weight of 382.42 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 7966184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).