[(Z)-[2-amino-1-(3-nitrophenyl)ethylidene]amino]thiourea;hydrobromide

C9H12BrN5O2S — CID 73355257

IUPAC[(Z)-[2-amino-1-(3-nitrophenyl)ethylidene]amino]thiourea;hydrobromide
SMILESBr.NC/C(=N\NC(N)=S)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H11N5O2S.BrH/c10-5-8(12-13-9(11)17)6-2-1-3-7(4-6)14(15)16;/h1-4H,5,10H2,(H3,11,13,17);1H/b12-8+;
InChIKeyJXVGNNBDZQLCNB-MXZHIVQLSA-N
MW334.20 g/mol
LogP0.67
Rot. Bonds4

About [(Z)-[2-amino-1-(3-nitrophenyl)ethylidene]amino]thiourea;hydrobromide

[(Z)-[2-amino-1-(3-nitrophenyl)ethylidene]amino]thiourea;hydrobromide (PubChem CID 73355257) has the molecular formula C9H12BrN5O2S and a molecular weight of 334.20 g/mol. Its IUPAC name is [(Z)-[2-amino-1-(3-nitrophenyl)ethylidene]amino]thiourea;hydrobromide.

Molecular Properties

Compound Name[(Z)-[2-amino-1-(3-nitrophenyl)ethylidene]amino]thiourea;hydrobromide
PubChem CID73355257
Molecular FormulaC9H12BrN5O2S
Molecular Weight334.20 g/mol
Exact Mass332.99
IUPAC Name[(Z)-[2-amino-1-(3-nitrophenyl)ethylidene]amino]thiourea;hydrobromide
SMILESBr.NC/C(=N\NC(N)=S)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H11N5O2S.BrH/c10-5-8(12-13-9(11)17)6-2-1-3-7(4-6)14(15)16;/h1-4H,5,10H2,(H3,11,13,17);1H/b12-8+;
InChIKeyJXVGNNBDZQLCNB-MXZHIVQLSA-N
XLogP0.67
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 50.67
H-Bond Donors ≤ 53
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

[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 5391961
[[(3-bromophenyl)-(3-nitrophenyl)methylidene]amino]thiourea
CID 74411432
[(Z)-1-(3-nitrophenyl)butylideneamino]urea
CID 9017207
1-methyl-3-[(Z)-1-(3-nitrophenyl)butylideneamino]thiourea
CID 9071443
[[(4-nitrophenyl)-phenylmethylidene]amino]thiourea
CID 3633484
methyl N-[1-(3-nitrophenyl)propylideneamino]carbamate
CID 91942410
N,N'-bis[1-(3-nitrophenyl)propylideneamino]hexanediamide
CID 3943265
(3-nitrophenyl)-phenylmethanone;thiourea
CID 174541528
N-[1-(3-nitrophenyl)but-3-enylidene]hydroxylamine
CID 74340886
(NE)-N-[1-(3-nitrophenyl)but-3-enylidene]hydroxylamine
CID 24874076
N-[(Z)-1-(3-nitrophenyl)butylideneamino]benzamide
CID 9058741
N'-amino-3-nitrobenzenecarboximidamide;hydrochloride
CID 87664105

Frequently Asked Questions

What is the IUPAC name of [(Z)-[2-amino-1-(3-nitrophenyl)ethylidene]amino]thiourea;hydrobromide?
The IUPAC name of [(Z)-[2-amino-1-(3-nitrophenyl)ethylidene]amino]thiourea;hydrobromide (CID 73355257) is [(Z)-[2-amino-1-(3-nitrophenyl)ethylidene]amino]thiourea;hydrobromide.
What is the SMILES notation for [(Z)-[2-amino-1-(3-nitrophenyl)ethylidene]amino]thiourea;hydrobromide?
The canonical SMILES for [(Z)-[2-amino-1-(3-nitrophenyl)ethylidene]amino]thiourea;hydrobromide is Br.NC/C(=N\NC(N)=S)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(Z)-[2-amino-1-(3-nitrophenyl)ethylidene]amino]thiourea;hydrobromide?
The InChIKey is JXVGNNBDZQLCNB-MXZHIVQLSA-N. The full InChI is InChI=1S/C9H11N5O2S.BrH/c10-5-8(12-13-9(11)17)6-2-1-3-7(4-6)14(15)16;/h1-4H,5,10H2,(H3,11,13,17);1H/b12-8+;.
What are the key properties of [(Z)-[2-amino-1-(3-nitrophenyl)ethylidene]amino]thiourea;hydrobromide?
[(Z)-[2-amino-1-(3-nitrophenyl)ethylidene]amino]thiourea;hydrobromide has a molecular weight of 334.20 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2-amino-1-(3-nitrophenyl)ethylidene]amino]thiourea;hydrobromide is sourced from PubChem (CID 73355257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).