N-[[2-chloro-5-(diethylsulfamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide

C22H30ClN3O3S2 — CID 3606226

IUPACN-[[2-chloro-5-(diethylsulfamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H30ClN3O3S2/c1-3-26(4-2)31(28,29)17-5-6-18(23)19(10-17)24-21(30)25-20(27)22-11-14-7-15(12-22)9-16(8-14)13-22/h5-6,10,14-16H,3-4,7-9,11-13H2,1-2H3,(H2,24,25,27,30)
InChIKeyKAOOUYUVHTUCHK-UHFFFAOYSA-N
MW484.09 g/mol
LogP4.40
Rot. Bonds6

About N-[[2-chloro-5-(diethylsulfamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide

N-[[2-chloro-5-(diethylsulfamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide (PubChem CID 3606226) has the molecular formula C22H30ClN3O3S2 and a molecular weight of 484.09 g/mol. Its IUPAC name is N-[[2-chloro-5-(diethylsulfamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[2-chloro-5-(diethylsulfamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
PubChem CID3606226
Molecular FormulaC22H30ClN3O3S2
Molecular Weight484.09 g/mol
Exact Mass483.14
IUPAC NameN-[[2-chloro-5-(diethylsulfamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H30ClN3O3S2/c1-3-26(4-2)31(28,29)17-5-6-18(23)19(10-17)24-21(30)25-20(27)22-11-14-7-15(12-22)9-16(8-14)13-22/h5-6,10,14-16H,3-4,7-9,11-13H2,1-2H3,(H2,24,25,27,30)
InChIKeyKAOOUYUVHTUCHK-UHFFFAOYSA-N
XLogP4.40
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.09
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,5-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787498
N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787579
cis-[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7778150
cis-[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7778148
N-[2-chloro-5-(diethylsulfamoyl)phenyl]pyridine-4-carboxamide
CID 2963512
3-(adamantane-1-carbonylamino)-4-chlorobenzoic acid
CID 23888644
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55752758
1-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]urea
CID 56519934
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-4-propan-2-ylsulfonylbenzamide
CID 55752915
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 56518150
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-(5-chlorothiophen-2-yl)propanamide
CID 55771526
(2S)-2-(azocan-1-yl)-N-[2-chloro-5-(diethylsulfamoyl)phenyl]propanamide
CID 8583559

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(diethylsulfamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[[2-chloro-5-(diethylsulfamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide (CID 3606226) is N-[[2-chloro-5-(diethylsulfamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[2-chloro-5-(diethylsulfamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[2-chloro-5-(diethylsulfamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide is CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[[2-chloro-5-(diethylsulfamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide?
The InChIKey is KAOOUYUVHTUCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O3S2/c1-3-26(4-2)31(28,29)17-5-6-18(23)19(10-17)24-21(30)25-20(27)22-11-14-7-15(12-22)9-16(8-14)13-22/h5-6,10,14-16H,3-4,7-9,11-13H2,1-2H3,(H2,24,25,27,30).
What are the key properties of N-[[2-chloro-5-(diethylsulfamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide?
N-[[2-chloro-5-(diethylsulfamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide has a molecular weight of 484.09 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(diethylsulfamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 3606226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).