2-[4-[cyclopropylmethyl(ethyl)sulfamoyl]phenyl]ethanethioamide

C14H20N2O2S2 — CID 79195550

IUPAC2-[4-[cyclopropylmethyl(ethyl)sulfamoyl]phenyl]ethanethioamide
SMILESCCN(CC1CC1)S(=O)(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C14H20N2O2S2/c1-2-16(10-12-3-4-12)20(17,18)13-7-5-11(6-8-13)9-14(15)19/h5-8,12H,2-4,9-10H2,1H3,(H2,15,19)
InChIKeyNOCIYGFBMBUTNF-UHFFFAOYSA-N
MW312.46 g/mol
LogP1.94
Rot. Bonds7

About 2-[4-[cyclopropylmethyl(ethyl)sulfamoyl]phenyl]ethanethioamide

2-[4-[cyclopropylmethyl(ethyl)sulfamoyl]phenyl]ethanethioamide (PubChem CID 79195550) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 2-[4-[cyclopropylmethyl(ethyl)sulfamoyl]phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[cyclopropylmethyl(ethyl)sulfamoyl]phenyl]ethanethioamide
PubChem CID79195550
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name2-[4-[cyclopropylmethyl(ethyl)sulfamoyl]phenyl]ethanethioamide
SMILESCCN(CC1CC1)S(=O)(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C14H20N2O2S2/c1-2-16(10-12-3-4-12)20(17,18)13-7-5-11(6-8-13)9-14(15)19/h5-8,12H,2-4,9-10H2,1H3,(H2,15,19)
InChIKeyNOCIYGFBMBUTNF-UHFFFAOYSA-N
XLogP1.94
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[ethyl(methyl)sulfamoyl]phenyl]ethanethioamide
CID 79186028
N-(cyclopropylmethyl)-N-ethyl-4-hydrazinylbenzenesulfonamide
CID 63955641
4-(3-chloropropyl)-N-(cyclobutylmethyl)-N-ethylbenzenesulfonamide
CID 107402746
N-(cyclopropylmethyl)-4-ethyl-N-propylbenzenesulfonamide
CID 3449691
2-[4-[butan-2-yl(methyl)sulfamoyl]phenyl]ethanethioamide
CID 79185920
2-[cyclopropylmethyl-(4-propylphenyl)sulfonylamino]acetic acid
CID 43656275
2-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanethioamide
CID 104967500
2-[4-(cyclobutylmethylsulfamoyl)phenyl]ethanethioamide
CID 79184823
4-amino-N-(cyclopropylmethyl)-N-ethyl-3-methoxybenzenesulfonamide
CID 81438555
2-bromo-5-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid
CID 63954323
N-(cyclopropylmethyl)-4-methyl-N-propylbenzenesulfonamide
CID 23996210
3-[cyclobutylmethyl(ethyl)sulfamoyl]pyridine-2-carbothioamide
CID 107398793

Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclopropylmethyl(ethyl)sulfamoyl]phenyl]ethanethioamide?
The IUPAC name of 2-[4-[cyclopropylmethyl(ethyl)sulfamoyl]phenyl]ethanethioamide (CID 79195550) is 2-[4-[cyclopropylmethyl(ethyl)sulfamoyl]phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-[cyclopropylmethyl(ethyl)sulfamoyl]phenyl]ethanethioamide?
The canonical SMILES for 2-[4-[cyclopropylmethyl(ethyl)sulfamoyl]phenyl]ethanethioamide is CCN(CC1CC1)S(=O)(=O)c1ccc(CC(N)=S)cc1.
What is the InChIKey of 2-[4-[cyclopropylmethyl(ethyl)sulfamoyl]phenyl]ethanethioamide?
The InChIKey is NOCIYGFBMBUTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-2-16(10-12-3-4-12)20(17,18)13-7-5-11(6-8-13)9-14(15)19/h5-8,12H,2-4,9-10H2,1H3,(H2,15,19).
What are the key properties of 2-[4-[cyclopropylmethyl(ethyl)sulfamoyl]phenyl]ethanethioamide?
2-[4-[cyclopropylmethyl(ethyl)sulfamoyl]phenyl]ethanethioamide has a molecular weight of 312.46 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclopropylmethyl(ethyl)sulfamoyl]phenyl]ethanethioamide is sourced from PubChem (CID 79195550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).