1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea

C15H11F3N4O2S — CID 2370506

IUPAC1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=[N+]([O-])c1cccc(C=NNC(=S)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C15H11F3N4O2S/c16-15(17,18)12-6-1-2-7-13(12)20-14(25)21-19-9-10-4-3-5-11(8-10)22(23)24/h1-9H,(H2,20,21,25)
InChIKeyKXIKVFCYBNYOKO-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.93
Rot. Bonds4

About 1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 2370506) has the molecular formula C15H11F3N4O2S and a molecular weight of 368.34 g/mol. Its IUPAC name is 1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID2370506
Molecular FormulaC15H11F3N4O2S
Molecular Weight368.34 g/mol
Exact Mass368.06
IUPAC Name1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=[N+]([O-])c1cccc(C=NNC(=S)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C15H11F3N4O2S/c16-15(17,18)12-6-1-2-7-13(12)20-14(25)21-19-9-10-4-3-5-11(8-10)22(23)24/h1-9H,(H2,20,21,25)
InChIKeyKXIKVFCYBNYOKO-UHFFFAOYSA-N
XLogP3.93
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.93
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

1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934396
1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519
1-(2-methoxy-5-methylphenyl)-3-[(3-nitrophenyl)methylideneamino]thiourea
CID 5218623
4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid
CID 6016961
1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7949163
N-[4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 7937343
[(3-nitrophenyl)methylideneamino]carbamodithioic acid
CID 1275156
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934459
1-[(Z)-(2-chlorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934399
(Z)-2-cyano-3-(3-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005741
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 3469398
N-(2-ethylphenyl)-N'-[(3-nitrophenyl)methylideneamino]oxamide
CID 5050166

Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 2370506) is 1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is O=[N+]([O-])c1cccc(C=NNC(=S)Nc2ccccc2C(F)(F)F)c1.
What is the InChIKey of 1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is KXIKVFCYBNYOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O2S/c16-15(17,18)12-6-1-2-7-13(12)20-14(25)21-19-9-10-4-3-5-11(8-10)22(23)24/h1-9H,(H2,20,21,25).
What are the key properties of 1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 368.34 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2370506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).