5-(2-methoxy-4-nitrophenyl)-N,N-dimethylfuran-2-carbothioamide

C14H14N2O4S — CID 51983792

IUPAC5-(2-methoxy-4-nitrophenyl)-N,N-dimethylfuran-2-carbothioamide
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(C(=S)N(C)C)o1
InChIInChI=1S/C14H14N2O4S/c1-15(2)14(21)12-7-6-11(20-12)10-5-4-9(16(17)18)8-13(10)19-3/h4-8H,1-3H3
InChIKeyRGWOJPOHRNXLJF-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.10
Rot. Bonds4

About 5-(2-methoxy-4-nitrophenyl)-N,N-dimethylfuran-2-carbothioamide

5-(2-methoxy-4-nitrophenyl)-N,N-dimethylfuran-2-carbothioamide (PubChem CID 51983792) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 5-(2-methoxy-4-nitrophenyl)-N,N-dimethylfuran-2-carbothioamide.

Molecular Properties

Compound Name5-(2-methoxy-4-nitrophenyl)-N,N-dimethylfuran-2-carbothioamide
PubChem CID51983792
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name5-(2-methoxy-4-nitrophenyl)-N,N-dimethylfuran-2-carbothioamide
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(C(=S)N(C)C)o1
InChIInChI=1S/C14H14N2O4S/c1-15(2)14(21)12-7-6-11(20-12)10-5-4-9(16(17)18)8-13(10)19-3/h4-8H,1-3H3
InChIKeyRGWOJPOHRNXLJF-UHFFFAOYSA-N
XLogP3.10
TPSA68.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

5-(2-methoxy-4-nitrophenyl)furan-2-carboxylic acid
CID 960532
2-bromo-5-(2-methoxy-4-nitrophenyl)furan
CID 134092642
1-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]propan-2-one
CID 63086137
5-(2-methoxy-4-nitrophenyl)-N-(2-methoxyphenyl)furan-2-carboxamide
CID 2273249
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126364062
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 886623
2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2951729
N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-methoxy-4-nitrophenyl)furan-2-carboxamide
CID 70941535
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883538
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94829872
tert-butyl N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]carbamate
CID 6883311
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-4-nitrophenyl)-N,N-dimethylfuran-2-carbothioamide?
The IUPAC name of 5-(2-methoxy-4-nitrophenyl)-N,N-dimethylfuran-2-carbothioamide (CID 51983792) is 5-(2-methoxy-4-nitrophenyl)-N,N-dimethylfuran-2-carbothioamide.
What is the SMILES notation for 5-(2-methoxy-4-nitrophenyl)-N,N-dimethylfuran-2-carbothioamide?
The canonical SMILES for 5-(2-methoxy-4-nitrophenyl)-N,N-dimethylfuran-2-carbothioamide is COc1cc([N+](=O)[O-])ccc1-c1ccc(C(=S)N(C)C)o1.
What is the InChIKey of 5-(2-methoxy-4-nitrophenyl)-N,N-dimethylfuran-2-carbothioamide?
The InChIKey is RGWOJPOHRNXLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-15(2)14(21)12-7-6-11(20-12)10-5-4-9(16(17)18)8-13(10)19-3/h4-8H,1-3H3.
What are the key properties of 5-(2-methoxy-4-nitrophenyl)-N,N-dimethylfuran-2-carbothioamide?
5-(2-methoxy-4-nitrophenyl)-N,N-dimethylfuran-2-carbothioamide has a molecular weight of 306.34 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-4-nitrophenyl)-N,N-dimethylfuran-2-carbothioamide is sourced from PubChem (CID 51983792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).