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

C17H21N5O5S2 — CID 4778784

IUPACN-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)C)cc2)nc(OC)n1
InChIInChI=1S/C17H21N5O5S2/c1-10(2)15(23)21-17(28)18-11-5-7-12(8-6-11)29(24,25)22-13-9-14(26-3)20-16(19-13)27-4/h5-10H,1-4H3,(H,19,20,22)(H2,18,21,23,28)
InChIKeyGCPAFBHFLYKYRZ-UHFFFAOYSA-N
MW439.52 g/mol
LogP1.76
Rot. Bonds7

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

N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide (PubChem CID 4778784) has the molecular formula C17H21N5O5S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide
PubChem CID4778784
Molecular FormulaC17H21N5O5S2
Molecular Weight439.52 g/mol
Exact Mass439.10
IUPAC NameN-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)C)cc2)nc(OC)n1
InChIInChI=1S/C17H21N5O5S2/c1-10(2)15(23)21-17(28)18-11-5-7-12(8-6-11)29(24,25)22-13-9-14(26-3)20-16(19-13)27-4/h5-10H,1-4H3,(H,19,20,22)(H2,18,21,23,28)
InChIKeyGCPAFBHFLYKYRZ-UHFFFAOYSA-N
XLogP1.76
TPSA131.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-pyridin-4-ylthiourea
CID 134129947
1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)thiourea
CID 4985480
2,4-dichloro-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 3520706
methyl 4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4660134
3-bromo-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355728
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949021
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2,2-dimethylpropanamide
CID 1040326
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 4635813
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide
CID 89096448
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 1076758
1-(3,4-dichlorophenyl)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]urea
CID 2206595
1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea
CID 3831711

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide?
The IUPAC name of N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide (CID 4778784) is N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide is COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)C)cc2)nc(OC)n1.
What is the InChIKey of N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide?
The InChIKey is GCPAFBHFLYKYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5S2/c1-10(2)15(23)21-17(28)18-11-5-7-12(8-6-11)29(24,25)22-13-9-14(26-3)20-16(19-13)27-4/h5-10H,1-4H3,(H,19,20,22)(H2,18,21,23,28).
What are the key properties of N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide?
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide has a molecular weight of 439.52 g/mol, XLogP of 1.76, 7 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-methylpropanamide is sourced from PubChem (CID 4778784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).