2-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide

C12H16N2O3S2 — CID 106919912

IUPAC2-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)N2CCOCC2)ccc1C(N)=S
InChIInChI=1S/C12H16N2O3S2/c1-9-8-10(2-3-11(9)12(13)18)19(15,16)14-4-6-17-7-5-14/h2-3,8H,4-7H2,1H3,(H2,13,18)
InChIKeyHLXOGDJFXQPADX-UHFFFAOYSA-N
MW300.40 g/mol
LogP0.65
Rot. Bonds3

About 2-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide

2-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide (PubChem CID 106919912) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide
PubChem CID106919912
Molecular FormulaC12H16N2O3S2
Molecular Weight300.40 g/mol
Exact Mass300.06
IUPAC Name2-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)N2CCOCC2)ccc1C(N)=S
InChIInChI=1S/C12H16N2O3S2/c1-9-8-10(2-3-11(9)12(13)18)19(15,16)14-4-6-17-7-5-14/h2-3,8H,4-7H2,1H3,(H2,13,18)
InChIKeyHLXOGDJFXQPADX-UHFFFAOYSA-N
XLogP0.65
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethylpiperidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide
CID 106920091
4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide
CID 106920423
3-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide
CID 106997470
4-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide
CID 106920062
4-(4-methoxy-3-methylphenyl)sulfonylmorpholine
CID 847008
2-methyl-4-(oxan-4-ylsulfamoyl)benzenecarbothioamide
CID 106920065
4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide
CID 106920409
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
2-methyl-3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzamide
CID 34584461
(2-methyl-5-morpholin-4-ylsulfonylphenoxy)boronic acid
CID 142772199
2-methyl-4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylaniline
CID 58962640
1-amino-1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea
CID 20847904

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide?
The IUPAC name of 2-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide (CID 106919912) is 2-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide?
The canonical SMILES for 2-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide is Cc1cc(S(=O)(=O)N2CCOCC2)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide?
The InChIKey is HLXOGDJFXQPADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-9-8-10(2-3-11(9)12(13)18)19(15,16)14-4-6-17-7-5-14/h2-3,8H,4-7H2,1H3,(H2,13,18).
What are the key properties of 2-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide?
2-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide has a molecular weight of 300.40 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide is sourced from PubChem (CID 106919912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).