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

C12H15ClN2O2S — CID 134854320

IUPAC(3R)-3-(4-chlorophenyl)-N,N-dimethyl-4-nitrobutanethioamide
SMILESCN(C)C(=S)C[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2O2S/c1-14(2)12(18)7-10(8-15(16)17)9-3-5-11(13)6-4-9/h3-6,10H,7-8H2,1-2H3/t10-/m0/s1
InChIKeyBJCAVKBCESWDIF-JTQLQIEISA-N
MW286.78 g/mol
LogP2.98
Rot. Bonds5

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

(3R)-3-(4-chlorophenyl)-N,N-dimethyl-4-nitrobutanethioamide (PubChem CID 134854320) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-N,N-dimethyl-4-nitrobutanethioamide.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-N,N-dimethyl-4-nitrobutanethioamide
PubChem CID134854320
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name(3R)-3-(4-chlorophenyl)-N,N-dimethyl-4-nitrobutanethioamide
SMILESCN(C)C(=S)C[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2O2S/c1-14(2)12(18)7-10(8-15(16)17)9-3-5-11(13)6-4-9/h3-6,10H,7-8H2,1-2H3/t10-/m0/s1
InChIKeyBJCAVKBCESWDIF-JTQLQIEISA-N
XLogP2.98
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxyphenyl)-N,N-dimethyl-4-nitrobutanethioamide
CID 135070692
3-(4-chlorophenyl)-4-nitro-1-thiophen-2-ylbutan-1-one
CID 86081222
[1-(4-chlorophenyl)-2-nitroethyl] nitrate
CID 10562404
1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
CID 135062233
(3S)-3-(4-chlorophenyl)-4-nitro-1-pyridin-2-ylbutan-1-one
CID 71614375
1-chloro-4-(1-diethoxyphosphoryl-3-nitropropan-2-yl)benzene
CID 101458057
carbon monoxide;[(3S)-3-(4-chlorophenyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-nitrobutylidene]chromium
CID 15975180
(3R)-4-nitro-3-phenylbutanoic acid
CID 26339937
(3S)-3-(4-chlorophenyl)-4-nitro-1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]butan-1-one
CID 11328457
methyl 3-(4-bromophenyl)-4-nitrobutanoate
CID 10891977
(5R)-6-nitro-5-phenylhexan-3-one
CID 16720921
carbamothioic S-acid;O-[1-(2,4-dichlorophenyl)-2-nitroethyl] N,N-dimethylcarbamothioate
CID 173445791

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-N,N-dimethyl-4-nitrobutanethioamide?
The IUPAC name of (3R)-3-(4-chlorophenyl)-N,N-dimethyl-4-nitrobutanethioamide (CID 134854320) is (3R)-3-(4-chlorophenyl)-N,N-dimethyl-4-nitrobutanethioamide.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-N,N-dimethyl-4-nitrobutanethioamide?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-N,N-dimethyl-4-nitrobutanethioamide is CN(C)C(=S)C[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-N,N-dimethyl-4-nitrobutanethioamide?
The InChIKey is BJCAVKBCESWDIF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-14(2)12(18)7-10(8-15(16)17)9-3-5-11(13)6-4-9/h3-6,10H,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-N,N-dimethyl-4-nitrobutanethioamide?
(3R)-3-(4-chlorophenyl)-N,N-dimethyl-4-nitrobutanethioamide has a molecular weight of 286.78 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-N,N-dimethyl-4-nitrobutanethioamide is sourced from PubChem (CID 134854320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).