(3R)-3-(4-methoxyphenyl)-N,N-dimethyl-4-nitrobutanethioamide

C13H18N2O3S — CID 135070692

IUPAC(3R)-3-(4-methoxyphenyl)-N,N-dimethyl-4-nitrobutanethioamide
SMILESCOc1ccc([C@@H](CC(=S)N(C)C)C[N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O3S/c1-14(2)13(19)8-11(9-15(16)17)10-4-6-12(18-3)7-5-10/h4-7,11H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyMHQZSKMITPWSHN-NSHDSACASA-N
MW282.37 g/mol
LogP2.33
Rot. Bonds6

About (3R)-3-(4-methoxyphenyl)-N,N-dimethyl-4-nitrobutanethioamide

(3R)-3-(4-methoxyphenyl)-N,N-dimethyl-4-nitrobutanethioamide (PubChem CID 135070692) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is (3R)-3-(4-methoxyphenyl)-N,N-dimethyl-4-nitrobutanethioamide.

Molecular Properties

Compound Name(3R)-3-(4-methoxyphenyl)-N,N-dimethyl-4-nitrobutanethioamide
PubChem CID135070692
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name(3R)-3-(4-methoxyphenyl)-N,N-dimethyl-4-nitrobutanethioamide
SMILESCOc1ccc([C@@H](CC(=S)N(C)C)C[N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O3S/c1-14(2)13(19)8-11(9-15(16)17)10-4-6-12(18-3)7-5-10/h4-7,11H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyMHQZSKMITPWSHN-NSHDSACASA-N
XLogP2.33
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3R)-3-(4-chlorophenyl)-N,N-dimethyl-4-nitrobutanethioamide
CID 134854320
O-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate
CID 121224935
S-(4-methoxyphenyl) (3R)-4-nitro-3-(4-nitrophenyl)butanethioate
CID 101436510
3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one
CID 101457334
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
2-(4-methoxyphenyl)-3-nitropropanenitrile
CID 102279648
methyl 3-(4-bromophenyl)-4-nitrobutanoate
CID 10891977
2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile
CID 121000504
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
1-(2,4-dinitropentan-3-yl)-4-methoxybenzene
CID 14176835
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 118550934

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-methoxyphenyl)-N,N-dimethyl-4-nitrobutanethioamide?
The IUPAC name of (3R)-3-(4-methoxyphenyl)-N,N-dimethyl-4-nitrobutanethioamide (CID 135070692) is (3R)-3-(4-methoxyphenyl)-N,N-dimethyl-4-nitrobutanethioamide.
What is the SMILES notation for (3R)-3-(4-methoxyphenyl)-N,N-dimethyl-4-nitrobutanethioamide?
The canonical SMILES for (3R)-3-(4-methoxyphenyl)-N,N-dimethyl-4-nitrobutanethioamide is COc1ccc([C@@H](CC(=S)N(C)C)C[N+](=O)[O-])cc1.
What is the InChIKey of (3R)-3-(4-methoxyphenyl)-N,N-dimethyl-4-nitrobutanethioamide?
The InChIKey is MHQZSKMITPWSHN-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-14(2)13(19)8-11(9-15(16)17)10-4-6-12(18-3)7-5-10/h4-7,11H,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of (3R)-3-(4-methoxyphenyl)-N,N-dimethyl-4-nitrobutanethioamide?
(3R)-3-(4-methoxyphenyl)-N,N-dimethyl-4-nitrobutanethioamide has a molecular weight of 282.37 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-methoxyphenyl)-N,N-dimethyl-4-nitrobutanethioamide is sourced from PubChem (CID 135070692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).