(4-methoxyphenyl)-[(4-nitrophenyl)carbamothioylsulfanyl]mercury

C14H12HgN2O3S2 — CID 10792096

IUPAC(4-methoxyphenyl)-[(4-nitrophenyl)carbamothioylsulfanyl]mercury
SMILESCOc1ccc([Hg]SC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C7H6N2O2S2.C7H7O.Hg/c10-9(11)6-3-1-5(2-4-6)8-7(12)13;1-8-7-5-3-2-4-6-7;/h1-4H,(H2,8,12,13);3-6H,1H3;/q;;+1/p-1
InChIKeyAHSWDVISICWIOZ-UHFFFAOYSA-M
MW520.99 g/mol
LogP3.36
Rot. Bonds5

About (4-methoxyphenyl)-[(4-nitrophenyl)carbamothioylsulfanyl]mercury

(4-methoxyphenyl)-[(4-nitrophenyl)carbamothioylsulfanyl]mercury (PubChem CID 10792096) has the molecular formula C14H12HgN2O3S2 and a molecular weight of 520.99 g/mol. Its IUPAC name is (4-methoxyphenyl)-[(4-nitrophenyl)carbamothioylsulfanyl]mercury.

Molecular Properties

Compound Name(4-methoxyphenyl)-[(4-nitrophenyl)carbamothioylsulfanyl]mercury
PubChem CID10792096
Molecular FormulaC14H12HgN2O3S2
Molecular Weight520.99 g/mol
Exact Mass522.00
IUPAC Name(4-methoxyphenyl)-[(4-nitrophenyl)carbamothioylsulfanyl]mercury
SMILESCOc1ccc([Hg]SC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C7H6N2O2S2.C7H7O.Hg/c10-9(11)6-3-1-5(2-4-6)8-7(12)13;1-8-7-5-3-2-4-6-7;/h1-4H,(H2,8,12,13);3-6H,1H3;/q;;+1/p-1
InChIKeyAHSWDVISICWIOZ-UHFFFAOYSA-M
XLogP3.36
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.99
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 2955660
2-(4-methoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 2947308
(2R)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111459
(2S)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111458
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-nitrophenyl)thiourea
CID 8617564
N-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 2389976
1-(4-methoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine
CID 111033955
N-[(4-methoxyphenyl)methyl]-N'-(4-nitrophenyl)oxamide
CID 2889588
(E)-N-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 6112838
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[(4-nitrophenyl)carbamothioylsulfanyl]mercury?
The IUPAC name of (4-methoxyphenyl)-[(4-nitrophenyl)carbamothioylsulfanyl]mercury (CID 10792096) is (4-methoxyphenyl)-[(4-nitrophenyl)carbamothioylsulfanyl]mercury.
What is the SMILES notation for (4-methoxyphenyl)-[(4-nitrophenyl)carbamothioylsulfanyl]mercury?
The canonical SMILES for (4-methoxyphenyl)-[(4-nitrophenyl)carbamothioylsulfanyl]mercury is COc1ccc([Hg]SC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[(4-nitrophenyl)carbamothioylsulfanyl]mercury?
The InChIKey is AHSWDVISICWIOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6N2O2S2.C7H7O.Hg/c10-9(11)6-3-1-5(2-4-6)8-7(12)13;1-8-7-5-3-2-4-6-7;/h1-4H,(H2,8,12,13);3-6H,1H3;/q;;+1/p-1.
What are the key properties of (4-methoxyphenyl)-[(4-nitrophenyl)carbamothioylsulfanyl]mercury?
(4-methoxyphenyl)-[(4-nitrophenyl)carbamothioylsulfanyl]mercury has a molecular weight of 520.99 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[(4-nitrophenyl)carbamothioylsulfanyl]mercury is sourced from PubChem (CID 10792096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).