1-methyl-3-[(Z)-1-(3-nitrophenyl)butylideneamino]thiourea

C12H16N4O2S — CID 9071443

IUPAC1-methyl-3-[(Z)-1-(3-nitrophenyl)butylideneamino]thiourea
SMILESCCC/C(=N/NC(=S)NC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O2S/c1-3-5-11(14-15-12(19)13-2)9-6-4-7-10(8-9)16(17)18/h4,6-8H,3,5H2,1-2H3,(H2,13,15,19)/b14-11-
InChIKeyYSVBYHVOTVXBIJ-KAMYIIQDSA-N
MW280.35 g/mol
LogP2.19
Rot. Bonds5

About 1-methyl-3-[(Z)-1-(3-nitrophenyl)butylideneamino]thiourea

1-methyl-3-[(Z)-1-(3-nitrophenyl)butylideneamino]thiourea (PubChem CID 9071443) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-methyl-3-[(Z)-1-(3-nitrophenyl)butylideneamino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(Z)-1-(3-nitrophenyl)butylideneamino]thiourea
PubChem CID9071443
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name1-methyl-3-[(Z)-1-(3-nitrophenyl)butylideneamino]thiourea
SMILESCCC/C(=N/NC(=S)NC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O2S/c1-3-5-11(14-15-12(19)13-2)9-6-4-7-10(8-9)16(17)18/h4,6-8H,3,5H2,1-2H3,(H2,13,15,19)/b14-11-
InChIKeyYSVBYHVOTVXBIJ-KAMYIIQDSA-N
XLogP2.19
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.19
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

[(Z)-1-(3-nitrophenyl)butylideneamino]urea
CID 9017207
N-[(Z)-1-(3-nitrophenyl)butylideneamino]benzamide
CID 9058741
N,N'-bis[1-(3-nitrophenyl)propylideneamino]hexanediamide
CID 3943265
1-(3-nitrophenyl)butan-1-one;(E)-1-(3-nitrophenyl)butylidenehydrazine
CID 172928678
(R)-2-methyl-N-[1-(3-nitrophenyl)butylidene]propane-2-sulfinamide
CID 86661857
methyl N-[1-(3-nitrophenyl)propylideneamino]carbamate
CID 91942410
[(Z)-[2-amino-1-(3-nitrophenyl)ethylidene]amino]thiourea;hydrobromide
CID 73355257
1-nitro-3-[(4Z,6Z)-7-(3-nitrophenyl)-5,6-dipropyldeca-4,6-dien-4-yl]benzene
CID 11648366
ethyl 3-nitrobenzenecarbodithioate
CID 597170
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 5391961
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(Z)-1-(3-nitrophenyl)butylideneamino]thiourea?
The IUPAC name of 1-methyl-3-[(Z)-1-(3-nitrophenyl)butylideneamino]thiourea (CID 9071443) is 1-methyl-3-[(Z)-1-(3-nitrophenyl)butylideneamino]thiourea.
What is the SMILES notation for 1-methyl-3-[(Z)-1-(3-nitrophenyl)butylideneamino]thiourea?
The canonical SMILES for 1-methyl-3-[(Z)-1-(3-nitrophenyl)butylideneamino]thiourea is CCC/C(=N/NC(=S)NC)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-3-[(Z)-1-(3-nitrophenyl)butylideneamino]thiourea?
The InChIKey is YSVBYHVOTVXBIJ-KAMYIIQDSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-3-5-11(14-15-12(19)13-2)9-6-4-7-10(8-9)16(17)18/h4,6-8H,3,5H2,1-2H3,(H2,13,15,19)/b14-11-.
What are the key properties of 1-methyl-3-[(Z)-1-(3-nitrophenyl)butylideneamino]thiourea?
1-methyl-3-[(Z)-1-(3-nitrophenyl)butylideneamino]thiourea has a molecular weight of 280.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(Z)-1-(3-nitrophenyl)butylideneamino]thiourea is sourced from PubChem (CID 9071443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).