2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide

C14H19Cl3N4O3S2 — CID 2829946

IUPAC2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide
SMILESCC(C)(C)C(=O)NC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H19Cl3N4O3S2/c1-13(2,3)11(22)20-10(14(15,16)17)21-12(25)19-8-4-6-9(7-5-8)26(18,23)24/h4-7,10H,1-3H3,(H,20,22)(H2,18,23,24)(H2,19,21,25)
InChIKeyDGIPZTBRLQWHLY-UHFFFAOYSA-N
MW461.82 g/mol
LogP2.48
Rot. Bonds4

About 2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide

2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide (PubChem CID 2829946) has the molecular formula C14H19Cl3N4O3S2 and a molecular weight of 461.82 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide
PubChem CID2829946
Molecular FormulaC14H19Cl3N4O3S2
Molecular Weight461.82 g/mol
Exact Mass460.00
IUPAC Name2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide
SMILESCC(C)(C)C(=O)NC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H19Cl3N4O3S2/c1-13(2,3)11(22)20-10(14(15,16)17)21-12(25)19-8-4-6-9(7-5-8)26(18,23)24/h4-7,10H,1-3H3,(H,20,22)(H2,18,23,24)(H2,19,21,25)
InChIKeyDGIPZTBRLQWHLY-UHFFFAOYSA-N
XLogP2.48
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.82
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-4-{[(isobutyrylamino)carbothioyl]amino}benzenesulfonamide
CID 1792409
N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]butanamide
CID 2830050
N-cyclohexyl-4-{[(propionylamino)carbothioyl]amino}benzenesulfonamide
CID 1015217
N-isobutyryl-N'-[4-(1-pyrrolidinylsulfonyl)phenyl]thiourea
CID 1792484
2-methyl-N-(2,2,2-trichloro-1-{[(4-sulfamoylphenyl)carbamothioyl]amino}ethyl)propanamide
CID 2829950
N-(2,2,2-trichloro-1-{[(4-sulfamoylphenyl)carbamothioyl]amino}ethyl)acetamide
CID 2830085
Acetanilide, 2,2,2-trichloro-4'-(dimethylsulfamoyl)-
CID 31824
Acetanilide, 4'-(bis(2-chloroethyl)sulfamoyl)-
CID 28435
N-({[4-(1-pyrrolidinylsulfonyl)phenyl]amino}carbonothioyl)cyclopropanecarboxamide
CID 1014994
N-(3-methylbutanoyl)-N'-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}thiourea
CID 1791868
N-acetyl-4-{[(isobutyrylamino)carbothioyl]amino}benzenesulfonamide
CID 1792504
N-(tert-butyl)-4-{[(isobutyrylamino)carbothioyl]amino}benzenesulfonamide
CID 1792514

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide (CID 2829946) is 2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide is CC(C)(C)C(=O)NC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide?
The InChIKey is DGIPZTBRLQWHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl3N4O3S2/c1-13(2,3)11(22)20-10(14(15,16)17)21-12(25)19-8-4-6-9(7-5-8)26(18,23)24/h4-7,10H,1-3H3,(H,20,22)(H2,18,23,24)(H2,19,21,25).
What are the key properties of 2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide?
2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide has a molecular weight of 461.82 g/mol, XLogP of 2.48, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide is sourced from PubChem (CID 2829946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).