N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenecarbothioamide

C16H15N3O3S — CID 94845840

IUPACN-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenecarbothioamide
SMILESCOc1ccc([N+](=O)[O-])cc1/C=N\NC(=S)c1ccc(C)cc1
InChIInChI=1S/C16H15N3O3S/c1-11-3-5-12(6-4-11)16(23)18-17-10-13-9-14(19(20)21)7-8-15(13)22-2/h3-10H,1-2H3,(H,18,23)/b17-10-
InChIKeyXFRCGDSMBPYPCX-YVLHZVERSA-N
MW329.38 g/mol
LogP3.21
Rot. Bonds5

About N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenecarbothioamide

N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenecarbothioamide (PubChem CID 94845840) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenecarbothioamide.

Molecular Properties

Compound NameN-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenecarbothioamide
PubChem CID94845840
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC NameN-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenecarbothioamide
SMILESCOc1ccc([N+](=O)[O-])cc1/C=N\NC(=S)c1ccc(C)cc1
InChIInChI=1S/C16H15N3O3S/c1-11-3-5-12(6-4-11)16(23)18-17-10-13-9-14(19(20)21)7-8-15(13)22-2/h3-10H,1-2H3,(H,18,23)/b17-10-
InChIKeyXFRCGDSMBPYPCX-YVLHZVERSA-N
XLogP3.21
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
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-methoxy-5-nitrophenyl)methylideneamino]thiourea
CID 57359197
[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate
CID 126232899
1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135797160
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 5417751
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-methoxybenzoate
CID 126233873
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3949968
N-[(E)-(2-methoxy-5-nitrophenyl)methylideneamino]-5H-tetrazol-5-amine
CID 6872148
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 136712197
N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 110506679
[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate
CID 126225967
N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]-N'-phenylpyridine-2-carboximidamide
CID 6032239
ethyl N-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]carbamate
CID 3783954

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenecarbothioamide?
The IUPAC name of N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenecarbothioamide (CID 94845840) is N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenecarbothioamide.
What is the SMILES notation for N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenecarbothioamide?
The canonical SMILES for N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenecarbothioamide is COc1ccc([N+](=O)[O-])cc1/C=N\NC(=S)c1ccc(C)cc1.
What is the InChIKey of N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenecarbothioamide?
The InChIKey is XFRCGDSMBPYPCX-YVLHZVERSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-11-3-5-12(6-4-11)16(23)18-17-10-13-9-14(19(20)21)7-8-15(13)22-2/h3-10H,1-2H3,(H,18,23)/b17-10-.
What are the key properties of N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenecarbothioamide?
N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenecarbothioamide has a molecular weight of 329.38 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenecarbothioamide is sourced from PubChem (CID 94845840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).