4-chloro-3-[ethyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide

C13H19ClN2O2S2 — CID 80704428

IUPAC4-chloro-3-[ethyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide
SMILESCCN(CC(C)C)S(=O)(=O)c1cc(C(N)=S)ccc1Cl
InChIInChI=1S/C13H19ClN2O2S2/c1-4-16(8-9(2)3)20(17,18)12-7-10(13(15)19)5-6-11(12)14/h5-7,9H,4,8H2,1-3H3,(H2,15,19)
InChIKeyIPMKUJDIJPNPMS-UHFFFAOYSA-N
MW334.89 g/mol
LogP2.64
Rot. Bonds6

About 4-chloro-3-[ethyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide

4-chloro-3-[ethyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide (PubChem CID 80704428) has the molecular formula C13H19ClN2O2S2 and a molecular weight of 334.89 g/mol. Its IUPAC name is 4-chloro-3-[ethyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-3-[ethyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide
PubChem CID80704428
Molecular FormulaC13H19ClN2O2S2
Molecular Weight334.89 g/mol
Exact Mass334.06
IUPAC Name4-chloro-3-[ethyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide
SMILESCCN(CC(C)C)S(=O)(=O)c1cc(C(N)=S)ccc1Cl
InChIInChI=1S/C13H19ClN2O2S2/c1-4-16(8-9(2)3)20(17,18)12-7-10(13(15)19)5-6-11(12)14/h5-7,9H,4,8H2,1-3H3,(H2,15,19)
InChIKeyIPMKUJDIJPNPMS-UHFFFAOYSA-N
XLogP2.64
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.89
LogP ≤ 52.64
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

4-chloro-3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide
CID 115985863
4-chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2637819
3-[(2,5-dichlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910660
3-[ethyl(2-methylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 43273604
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 46620382
2-chloro-N,N-diethyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55923154
2-[[4-chloro-3-(diethylsulfamoyl)benzoyl]amino]thiophene-3-carboxamide
CID 2425482
[2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510512
3-methyl-4-[methyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide
CID 106997699
4-chloro-3-(1-ethoxypropan-2-ylsulfamoyl)benzenecarbothioamide
CID 80704211
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 16521865

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[ethyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-chloro-3-[ethyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide (CID 80704428) is 4-chloro-3-[ethyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-3-[ethyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-chloro-3-[ethyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide is CCN(CC(C)C)S(=O)(=O)c1cc(C(N)=S)ccc1Cl.
What is the InChIKey of 4-chloro-3-[ethyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is IPMKUJDIJPNPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S2/c1-4-16(8-9(2)3)20(17,18)12-7-10(13(15)19)5-6-11(12)14/h5-7,9H,4,8H2,1-3H3,(H2,15,19).
What are the key properties of 4-chloro-3-[ethyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide?
4-chloro-3-[ethyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 334.89 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[ethyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 80704428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).