N-[[3-[ethanethioyl(methyl)amino]-2-oxopropyl]sulfonylmethyl]-N-methylbenzenecarbothioamide

C15H20N2O3S3 — CID 147935010

IUPACN-[[3-[ethanethioyl(methyl)amino]-2-oxopropyl]sulfonylmethyl]-N-methylbenzenecarbothioamide
SMILESCC(=S)N(C)CC(=O)CS(=O)(=O)CN(C)C(=S)c1ccccc1
InChIInChI=1S/C15H20N2O3S3/c1-12(21)16(2)9-14(18)10-23(19,20)11-17(3)15(22)13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3
InChIKeyIKPYRFHVHIKXGC-UHFFFAOYSA-N
MW372.54 g/mol
LogP1.51
Rot. Bonds7

About N-[[3-[ethanethioyl(methyl)amino]-2-oxopropyl]sulfonylmethyl]-N-methylbenzenecarbothioamide

N-[[3-[ethanethioyl(methyl)amino]-2-oxopropyl]sulfonylmethyl]-N-methylbenzenecarbothioamide (PubChem CID 147935010) has the molecular formula C15H20N2O3S3 and a molecular weight of 372.54 g/mol. Its IUPAC name is N-[[3-[ethanethioyl(methyl)amino]-2-oxopropyl]sulfonylmethyl]-N-methylbenzenecarbothioamide.

Molecular Properties

Compound NameN-[[3-[ethanethioyl(methyl)amino]-2-oxopropyl]sulfonylmethyl]-N-methylbenzenecarbothioamide
PubChem CID147935010
Molecular FormulaC15H20N2O3S3
Molecular Weight372.54 g/mol
Exact Mass372.06
IUPAC NameN-[[3-[ethanethioyl(methyl)amino]-2-oxopropyl]sulfonylmethyl]-N-methylbenzenecarbothioamide
SMILESCC(=S)N(C)CC(=O)CS(=O)(=O)CN(C)C(=S)c1ccccc1
InChIInChI=1S/C15H20N2O3S3/c1-12(21)16(2)9-14(18)10-23(19,20)11-17(3)15(22)13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3
InChIKeyIKPYRFHVHIKXGC-UHFFFAOYSA-N
XLogP1.51
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[benzenecarbonothioyl(methyl)amino]methylsulfonyl]-2-oxopropyl]-N-methylpyridine-3-carbothioamide
CID 158743307
N-methyl-N-[3-[(3-methyl-1-sulfanylideneisoquinolin-2-yl)methylsulfonyl]-2-oxopropyl]benzenecarbothioamide
CID 159673648
1-(benzenecarbonothioyl)-3,3-diethyl-1-methylurea
CID 13184586
N-methyl-N-phenacylacetamide
CID 15482185
N-[[[benzenecarbonothioyl(methyl)amino]methyl-methoxyphosphoryl]methyl]-N-methylbenzenecarbothioamide
CID 158915678
N-[5-[benzoyl(methyl)amino]-2,4-bis(sulfanylidene)pentyl]-N-methylbenzamide
CID 58459694
2-ethylsulfonyl-1-phenylethanone
CID 19033550
N-ethanethioyl-N-ethylbenzamide
CID 45118543
1-[benzenecarbonothioyl(methyl)amino]-3-[[benzenecarbonothioyl(methyl)amino]sulfamoyl]urea
CID 87484183
O-phenacyl N,N-dimethylcarbamothioate
CID 88793573
1-ethylsulfonyl-3-phenylpropan-2-one
CID 64642935
lithium 1-phenylethanone
CID 22269591

Frequently Asked Questions

What is the IUPAC name of N-[[3-[ethanethioyl(methyl)amino]-2-oxopropyl]sulfonylmethyl]-N-methylbenzenecarbothioamide?
The IUPAC name of N-[[3-[ethanethioyl(methyl)amino]-2-oxopropyl]sulfonylmethyl]-N-methylbenzenecarbothioamide (CID 147935010) is N-[[3-[ethanethioyl(methyl)amino]-2-oxopropyl]sulfonylmethyl]-N-methylbenzenecarbothioamide.
What is the SMILES notation for N-[[3-[ethanethioyl(methyl)amino]-2-oxopropyl]sulfonylmethyl]-N-methylbenzenecarbothioamide?
The canonical SMILES for N-[[3-[ethanethioyl(methyl)amino]-2-oxopropyl]sulfonylmethyl]-N-methylbenzenecarbothioamide is CC(=S)N(C)CC(=O)CS(=O)(=O)CN(C)C(=S)c1ccccc1.
What is the InChIKey of N-[[3-[ethanethioyl(methyl)amino]-2-oxopropyl]sulfonylmethyl]-N-methylbenzenecarbothioamide?
The InChIKey is IKPYRFHVHIKXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S3/c1-12(21)16(2)9-14(18)10-23(19,20)11-17(3)15(22)13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3.
What are the key properties of N-[[3-[ethanethioyl(methyl)amino]-2-oxopropyl]sulfonylmethyl]-N-methylbenzenecarbothioamide?
N-[[3-[ethanethioyl(methyl)amino]-2-oxopropyl]sulfonylmethyl]-N-methylbenzenecarbothioamide has a molecular weight of 372.54 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[ethanethioyl(methyl)amino]-2-oxopropyl]sulfonylmethyl]-N-methylbenzenecarbothioamide is sourced from PubChem (CID 147935010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).