N-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide

C24H29N5O3S2 — CID 3414631

IUPACN-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)nc(C)n1
InChIInChI=1S/C24H29N5O3S2/c1-14-7-21(26-15(2)25-14)29-34(31,32)20-5-3-19(4-6-20)27-23(33)28-22(30)24-11-16-8-17(12-24)10-18(9-16)13-24/h3-7,16-18H,8-13H2,1-2H3,(H,25,26,29)(H2,27,28,30,33)
InChIKeyGCVZSPUQUQCZEI-UHFFFAOYSA-N
MW499.66 g/mol
LogP3.92
Rot. Bonds5

About N-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide

N-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide (PubChem CID 3414631) has the molecular formula C24H29N5O3S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
PubChem CID3414631
Molecular FormulaC24H29N5O3S2
Molecular Weight499.66 g/mol
Exact Mass499.17
IUPAC NameN-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)nc(C)n1
InChIInChI=1S/C24H29N5O3S2/c1-14-7-21(26-15(2)25-14)29-34(31,32)20-5-3-19(4-6-20)27-23(33)28-22(30)24-11-16-8-17(12-24)10-18(9-16)13-24/h3-7,16-18H,8-13H2,1-2H3,(H,25,26,29)(H2,27,28,30,33)
InChIKeyGCVZSPUQUQCZEI-UHFFFAOYSA-N
XLogP3.92
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamate
CID 4586210
N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787521
(1S,2S,3S,4S)-3-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299736
1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-phenylurea
CID 4563892
N-[(4-bromophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787547
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyridine-4-carboxamide
CID 2059815
N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787579
2-(4-chlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]acetamide
CID 5008824
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3,5-dimethoxybenzamide
CID 1189337
(3S,6S)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 98161355
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-oxo-2,4-dihydro-1H-pyridazine-6-carboxamide
CID 2430662
N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787636

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide (CID 3414631) is N-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)nc(C)n1.
What is the InChIKey of N-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide?
The InChIKey is GCVZSPUQUQCZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S2/c1-14-7-21(26-15(2)25-14)29-34(31,32)20-5-3-19(4-6-20)27-23(33)28-22(30)24-11-16-8-17(12-24)10-18(9-16)13-24/h3-7,16-18H,8-13H2,1-2H3,(H,25,26,29)(H2,27,28,30,33).
What are the key properties of N-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide?
N-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide has a molecular weight of 499.66 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 3414631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).