[(2-methoxy-5-nitrophenyl)methylideneamino]thiourea

C9H10N4O3S — CID 57359197

IUPAC[(2-methoxy-5-nitrophenyl)methylideneamino]thiourea
SMILESCOc1ccc([N+](=O)[O-])cc1C=NNC(N)=S
InChIInChI=1S/C9H10N4O3S/c1-16-8-3-2-7(13(14)15)4-6(8)5-11-12-9(10)17/h2-5H,1H3,(H3,10,12,17)
InChIKeyKCEYKZBLFJCPSZ-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.77
Rot. Bonds4

About [(2-methoxy-5-nitrophenyl)methylideneamino]thiourea

[(2-methoxy-5-nitrophenyl)methylideneamino]thiourea (PubChem CID 57359197) has the molecular formula C9H10N4O3S and a molecular weight of 254.27 g/mol. Its IUPAC name is [(2-methoxy-5-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(2-methoxy-5-nitrophenyl)methylideneamino]thiourea
PubChem CID57359197
Molecular FormulaC9H10N4O3S
Molecular Weight254.27 g/mol
Exact Mass254.05
IUPAC Name[(2-methoxy-5-nitrophenyl)methylideneamino]thiourea
SMILESCOc1ccc([N+](=O)[O-])cc1C=NNC(N)=S
InChIInChI=1S/C9H10N4O3S/c1-16-8-3-2-7(13(14)15)4-6(8)5-11-12-9(10)17/h2-5H,1H3,(H3,10,12,17)
InChIKeyKCEYKZBLFJCPSZ-UHFFFAOYSA-N
XLogP0.77
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.77
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

2-[2-[(carbamothioylhydrazinylidene)methyl]-4-nitrophenoxy]acetic acid
CID 168534308
N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenecarbothioamide
CID 94845840
2-[(2-methoxy-5-nitrophenyl)methylideneamino]guanidine
CID 70180753
1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135797160
1-hydroxy-2-[(E)-(2-methoxy-5-nitrophenyl)methylideneamino]guanidine
CID 139982862
[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 3303163
ethyl N-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]carbamate
CID 3783954
[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7575205
[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
CID 3604814
N-[(E)-(2-methoxy-5-nitrophenyl)methylideneamino]-5H-tetrazol-5-amine
CID 6872148
1,2-bis[(E)-(2-methoxy-4-nitrophenyl)methylideneamino]guanidine;hydrochloride
CID 21446273
[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea
CID 98005259

Frequently Asked Questions

What is the IUPAC name of [(2-methoxy-5-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of [(2-methoxy-5-nitrophenyl)methylideneamino]thiourea (CID 57359197) is [(2-methoxy-5-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for [(2-methoxy-5-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for [(2-methoxy-5-nitrophenyl)methylideneamino]thiourea is COc1ccc([N+](=O)[O-])cc1C=NNC(N)=S.
What is the InChIKey of [(2-methoxy-5-nitrophenyl)methylideneamino]thiourea?
The InChIKey is KCEYKZBLFJCPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3S/c1-16-8-3-2-7(13(14)15)4-6(8)5-11-12-9(10)17/h2-5H,1H3,(H3,10,12,17).
What are the key properties of [(2-methoxy-5-nitrophenyl)methylideneamino]thiourea?
[(2-methoxy-5-nitrophenyl)methylideneamino]thiourea has a molecular weight of 254.27 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methoxy-5-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 57359197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).