N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide

C18H23N5O5S2 — CID 2236940

IUPACN-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)(C)C)cc2)nc(OC)n1
InChIInChI=1S/C18H23N5O5S2/c1-18(2,3)15(24)22-17(29)19-11-6-8-12(9-7-11)30(25,26)23-13-10-14(27-4)21-16(20-13)28-5/h6-10H,1-5H3,(H,20,21,23)(H2,19,22,24,29)
InChIKeyLCWKUMZNZAQBFR-UHFFFAOYSA-N
MW453.55 g/mol
LogP2.15
Rot. Bonds6

About N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide

N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide (PubChem CID 2236940) has the molecular formula C18H23N5O5S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide
PubChem CID2236940
Molecular FormulaC18H23N5O5S2
Molecular Weight453.55 g/mol
Exact Mass453.11
IUPAC NameN-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)(C)C)cc2)nc(OC)n1
InChIInChI=1S/C18H23N5O5S2/c1-18(2,3)15(24)22-17(29)19-11-6-8-12(9-7-11)30(25,26)23-13-10-14(27-4)21-16(20-13)28-5/h6-10H,1-5H3,(H,20,21,23)(H2,19,22,24,29)
InChIKeyLCWKUMZNZAQBFR-UHFFFAOYSA-N
XLogP2.15
TPSA131.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide (CID 2236940) is N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide is COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)(C)C)cc2)nc(OC)n1.
What is the InChIKey of N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide?
The InChIKey is LCWKUMZNZAQBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5S2/c1-18(2,3)15(24)22-17(29)19-11-6-8-12(9-7-11)30(25,26)23-13-10-14(27-4)21-16(20-13)28-5/h6-10H,1-5H3,(H,20,21,23)(H2,19,22,24,29).
What are the key properties of N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide?
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide has a molecular weight of 453.55 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 2236940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).