[[(3-bromophenyl)-(3-nitrophenyl)methylidene]amino]thiourea

C14H11BrN4O2S — CID 74411432

IUPAC[[(3-bromophenyl)-(3-nitrophenyl)methylidene]amino]thiourea
SMILESNC(=S)NN=C(c1cccc(Br)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H11BrN4O2S/c15-11-5-1-3-9(7-11)13(17-18-14(16)22)10-4-2-6-12(8-10)19(20)21/h1-8H,(H3,16,18,22)
InChIKeyBOSACYKDZKKDRV-UHFFFAOYSA-N
MW379.24 g/mol
LogP2.94
Rot. Bonds4

About [[(3-bromophenyl)-(3-nitrophenyl)methylidene]amino]thiourea

[[(3-bromophenyl)-(3-nitrophenyl)methylidene]amino]thiourea (PubChem CID 74411432) has the molecular formula C14H11BrN4O2S and a molecular weight of 379.24 g/mol. Its IUPAC name is [[(3-bromophenyl)-(3-nitrophenyl)methylidene]amino]thiourea.

Molecular Properties

Compound Name[[(3-bromophenyl)-(3-nitrophenyl)methylidene]amino]thiourea
PubChem CID74411432
Molecular FormulaC14H11BrN4O2S
Molecular Weight379.24 g/mol
Exact Mass377.98
IUPAC Name[[(3-bromophenyl)-(3-nitrophenyl)methylidene]amino]thiourea
SMILESNC(=S)NN=C(c1cccc(Br)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H11BrN4O2S/c15-11-5-1-3-9(7-11)13(17-18-14(16)22)10-4-2-6-12(8-10)19(20)21/h1-8H,(H3,16,18,22)
InChIKeyBOSACYKDZKKDRV-UHFFFAOYSA-N
XLogP2.94
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 52.94
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

[(E)-[(3-bromophenyl)-(4-bromophenyl)methylidene]amino]thiourea
CID 46232850
[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 5391961
[(Z)-[2-amino-1-(3-nitrophenyl)ethylidene]amino]thiourea;hydrobromide
CID 73355257
[(Z)-[(3-bromophenyl)-(2,6-difluorophenyl)methylidene]amino]thiourea
CID 46232969
[[(4-nitrophenyl)-phenylmethylidene]amino]thiourea
CID 3633484
[(Z)-1-(3-nitrophenyl)butylideneamino]urea
CID 9017207
N'-bromo-3-nitrobenzenecarboximidamide
CID 134988255
1-bromo-3-nitrobenzene;zinc
CID 159421870
3-bromophenol;1,3-dinitrobenzene
CID 174334115
1-methyl-3-[(Z)-1-(3-nitrophenyl)butylideneamino]thiourea
CID 9071443
[[(3,4-dibromophenyl)-(3,5-dibromophenyl)methylidene]amino]thiourea
CID 74411431
(3-nitrophenyl)-phenylmethanone;thiourea
CID 174541528

Frequently Asked Questions

What is the IUPAC name of [[(3-bromophenyl)-(3-nitrophenyl)methylidene]amino]thiourea?
The IUPAC name of [[(3-bromophenyl)-(3-nitrophenyl)methylidene]amino]thiourea (CID 74411432) is [[(3-bromophenyl)-(3-nitrophenyl)methylidene]amino]thiourea.
What is the SMILES notation for [[(3-bromophenyl)-(3-nitrophenyl)methylidene]amino]thiourea?
The canonical SMILES for [[(3-bromophenyl)-(3-nitrophenyl)methylidene]amino]thiourea is NC(=S)NN=C(c1cccc(Br)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [[(3-bromophenyl)-(3-nitrophenyl)methylidene]amino]thiourea?
The InChIKey is BOSACYKDZKKDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O2S/c15-11-5-1-3-9(7-11)13(17-18-14(16)22)10-4-2-6-12(8-10)19(20)21/h1-8H,(H3,16,18,22).
What are the key properties of [[(3-bromophenyl)-(3-nitrophenyl)methylidene]amino]thiourea?
[[(3-bromophenyl)-(3-nitrophenyl)methylidene]amino]thiourea has a molecular weight of 379.24 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3-bromophenyl)-(3-nitrophenyl)methylidene]amino]thiourea is sourced from PubChem (CID 74411432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).