carbamothioic S-acid;O-[1-(2,4-dichlorophenyl)-2-nitroethyl] N,N-dimethylcarbamothioate

C12H15Cl2N3O4S2 — CID 173445791

IUPACcarbamothioic S-acid;O-[1-(2,4-dichlorophenyl)-2-nitroethyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)OC(C[N+](=O)[O-])c1ccc(Cl)cc1Cl.NC(=O)S
InChIInChI=1S/C11H12Cl2N2O3S.CH3NOS/c1-14(2)11(19)18-10(6-15(16)17)8-4-3-7(12)5-9(8)13;2-1(3)4/h3-5,10H,6H2,1-2H3;(H3,2,3,4)
InChIKeyXNSJHPJOUDGCFA-UHFFFAOYSA-N
MW400.31 g/mol
LogP3.17
Rot. Bonds4

About carbamothioic S-acid;O-[1-(2,4-dichlorophenyl)-2-nitroethyl] N,N-dimethylcarbamothioate

carbamothioic S-acid;O-[1-(2,4-dichlorophenyl)-2-nitroethyl] N,N-dimethylcarbamothioate (PubChem CID 173445791) has the molecular formula C12H15Cl2N3O4S2 and a molecular weight of 400.31 g/mol. Its IUPAC name is carbamothioic S-acid;O-[1-(2,4-dichlorophenyl)-2-nitroethyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound Namecarbamothioic S-acid;O-[1-(2,4-dichlorophenyl)-2-nitroethyl] N,N-dimethylcarbamothioate
PubChem CID173445791
Molecular FormulaC12H15Cl2N3O4S2
Molecular Weight400.31 g/mol
Exact Mass398.99
IUPAC Namecarbamothioic S-acid;O-[1-(2,4-dichlorophenyl)-2-nitroethyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)OC(C[N+](=O)[O-])c1ccc(Cl)cc1Cl.NC(=O)S
InChIInChI=1S/C11H12Cl2N2O3S.CH3NOS/c1-14(2)11(19)18-10(6-15(16)17)8-4-3-7(12)5-9(8)13;2-1(3)4/h3-5,10H,6H2,1-2H3;(H3,2,3,4)
InChIKeyXNSJHPJOUDGCFA-UHFFFAOYSA-N
XLogP3.17
TPSA98.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 53.17
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

carbamothioic S-acid;O-[1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamothioate
CID 173445874
[(1R)-1-(2,4-dichlorophenyl)hexyl] carbamate
CID 144705770
(3R)-3-(4-chlorophenyl)-N,N-dimethyl-4-nitrobutanethioamide
CID 134854320
[(1S)-2-chloro-1-(2,4-dichlorophenyl)ethyl] 2-chloroacetate
CID 53231004
2-(2,4-dichlorophenyl)-N-methylpropanehydrazide
CID 116845828
[(2R)-1-(2,4-dichlorophenyl)-1-hydroxypropan-2-yl] carbamate
CID 145362480
[(1R)-1-(2,4-dichlorophenyl)-2-(triazol-2-yl)ethyl] carbamate
CID 11962489
methyl 3-[1-(2,4-dichlorophenyl)ethylamino]butanoate
CID 43536724
[(3S)-1-(2,4-dichlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate
CID 175407200
2-hydroxyethyl N-[1-(2,4-dichlorophenyl)ethyl]-N-methylcarbamate
CID 79345570
[1-(4-chlorophenyl)-2-nitroethyl] nitrate
CID 10562404
3-(2,4-dichlorophenyl)-2-methylbutanethioamide
CID 83928346

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-[1-(2,4-dichlorophenyl)-2-nitroethyl] N,N-dimethylcarbamothioate?
The IUPAC name of carbamothioic S-acid;O-[1-(2,4-dichlorophenyl)-2-nitroethyl] N,N-dimethylcarbamothioate (CID 173445791) is carbamothioic S-acid;O-[1-(2,4-dichlorophenyl)-2-nitroethyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for carbamothioic S-acid;O-[1-(2,4-dichlorophenyl)-2-nitroethyl] N,N-dimethylcarbamothioate?
The canonical SMILES for carbamothioic S-acid;O-[1-(2,4-dichlorophenyl)-2-nitroethyl] N,N-dimethylcarbamothioate is CN(C)C(=S)OC(C[N+](=O)[O-])c1ccc(Cl)cc1Cl.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;O-[1-(2,4-dichlorophenyl)-2-nitroethyl] N,N-dimethylcarbamothioate?
The InChIKey is XNSJHPJOUDGCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O3S.CH3NOS/c1-14(2)11(19)18-10(6-15(16)17)8-4-3-7(12)5-9(8)13;2-1(3)4/h3-5,10H,6H2,1-2H3;(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-[1-(2,4-dichlorophenyl)-2-nitroethyl] N,N-dimethylcarbamothioate?
carbamothioic S-acid;O-[1-(2,4-dichlorophenyl)-2-nitroethyl] N,N-dimethylcarbamothioate has a molecular weight of 400.31 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;O-[1-(2,4-dichlorophenyl)-2-nitroethyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 173445791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).