2-[cyclohexyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide

C15H21N3O4S2 — CID 15118358

IUPAC2-[cyclohexyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide
SMILESNC(=S)CN(C1CCCCC1)S(=O)(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O4S2/c16-15(23)10-17(13-6-2-1-3-7-13)24(21,22)11-12-5-4-8-14(9-12)18(19)20/h4-5,8-9,13H,1-3,6-7,10-11H2,(H2,16,23)
InChIKeyGVDHILVZKBTECB-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.35
Rot. Bonds7

About 2-[cyclohexyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide

2-[cyclohexyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide (PubChem CID 15118358) has the molecular formula C15H21N3O4S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-[cyclohexyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide.

Molecular Properties

Compound Name2-[cyclohexyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide
PubChem CID15118358
Molecular FormulaC15H21N3O4S2
Molecular Weight371.48 g/mol
Exact Mass371.10
IUPAC Name2-[cyclohexyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide
SMILESNC(=S)CN(C1CCCCC1)S(=O)(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O4S2/c16-15(23)10-17(13-6-2-1-3-7-13)24(21,22)11-12-5-4-8-14(9-12)18(19)20/h4-5,8-9,13H,1-3,6-7,10-11H2,(H2,16,23)
InChIKeyGVDHILVZKBTECB-UHFFFAOYSA-N
XLogP2.35
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.35
H-Bond Donors ≤ 51
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

2-[cyanomethyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide
CID 15118389
2-[(3-nitrophenyl)methyl]cyclopentan-1-amine
CID 61381561
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
N-cyclobutyl-N-(2-hydroxyethyl)-1-(4-nitrophenyl)methanesulfonamide
CID 102675871
2-[ethyl-[(3-nitrophenyl)methylsulfonyl]amino]acetamide
CID 15118174
2-[cyclopentyl-[(3-nitrophenyl)methyl]amino]acetic acid
CID 60833489
2-[(3-chlorophenyl)methylsulfonyl-cyclopropylamino]acetamide
CID 19837764
N,N-dibenzyl-1-(3-nitrophenyl)methanesulfonamide
CID 46763570
2-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
CID 15118088
1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine
CID 62505388
methyl (2S)-2-[cyclohexyl-[(4-nitrophenyl)methylsulfonyl]amino]propanoate
CID 20613015
N-[2-(aminomethyl)cyclohexyl]-2-(3-nitrophenyl)acetamide
CID 115737499

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide?
The IUPAC name of 2-[cyclohexyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide (CID 15118358) is 2-[cyclohexyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide.
What is the SMILES notation for 2-[cyclohexyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide?
The canonical SMILES for 2-[cyclohexyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide is NC(=S)CN(C1CCCCC1)S(=O)(=O)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[cyclohexyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide?
The InChIKey is GVDHILVZKBTECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S2/c16-15(23)10-17(13-6-2-1-3-7-13)24(21,22)11-12-5-4-8-14(9-12)18(19)20/h4-5,8-9,13H,1-3,6-7,10-11H2,(H2,16,23).
What are the key properties of 2-[cyclohexyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide?
2-[cyclohexyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide has a molecular weight of 371.48 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide is sourced from PubChem (CID 15118358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).