methyl 4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate

C18H21N5O7S2 — CID 4660134

IUPACmethyl 4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1
InChIInChI=1S/C18H21N5O7S2/c1-28-15-10-13(20-17(22-15)30-3)23-32(26,27)12-6-4-11(5-7-12)19-18(31)21-14(24)8-9-16(25)29-2/h4-7,10H,8-9H2,1-3H3,(H,20,22,23)(H2,19,21,24,31)
InChIKeyPAERYGHBXRBAPJ-UHFFFAOYSA-N
MW483.53 g/mol
LogP1.06
Rot. Bonds9

About methyl 4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate

methyl 4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 4660134) has the molecular formula C18H21N5O7S2 and a molecular weight of 483.53 g/mol. Its IUPAC name is methyl 4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID4660134
Molecular FormulaC18H21N5O7S2
Molecular Weight483.53 g/mol
Exact Mass483.09
IUPAC Namemethyl 4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1
InChIInChI=1S/C18H21N5O7S2/c1-28-15-10-13(20-17(22-15)30-3)23-32(26,27)12-6-4-11(5-7-12)19-18(31)21-14(24)8-9-16(25)29-2/h4-7,10H,8-9H2,1-3H3,(H,20,22,23)(H2,19,21,24,31)
InChIKeyPAERYGHBXRBAPJ-UHFFFAOYSA-N
XLogP1.06
TPSA157.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide
CID 4778784
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 4635813
3-phenylpropyl 5-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
CID 4923292
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
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2,2-dimethylpropanamide
CID 1040326
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 25044682
1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea
CID 3831711
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]benzamide
CID 1076758
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]octanamide
CID 54783345

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate (CID 4660134) is methyl 4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate is COC(=O)CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1.
What is the InChIKey of methyl 4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is PAERYGHBXRBAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O7S2/c1-28-15-10-13(20-17(22-15)30-3)23-32(26,27)12-6-4-11(5-7-12)19-18(31)21-14(24)8-9-16(25)29-2/h4-7,10H,8-9H2,1-3H3,(H,20,22,23)(H2,19,21,24,31).
What are the key properties of methyl 4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
methyl 4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 483.53 g/mol, XLogP of 1.06, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4660134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).