1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea

C18H19N5O5S2 — CID 3831711

IUPAC1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)NCc3ccco3)cc2)nc(OC)n1
InChIInChI=1S/C18H19N5O5S2/c1-26-16-10-15(21-17(22-16)27-2)23-30(24,25)14-7-5-12(6-8-14)20-18(29)19-11-13-4-3-9-28-13/h3-10H,11H2,1-2H3,(H2,19,20,29)(H,21,22,23)
InChIKeyFVRJESNZSDHGHK-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.37
Rot. Bonds8

About 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea

1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 3831711) has the molecular formula C18H19N5O5S2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea
PubChem CID3831711
Molecular FormulaC18H19N5O5S2
Molecular Weight449.51 g/mol
Exact Mass449.08
IUPAC Name1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)NCc3ccco3)cc2)nc(OC)n1
InChIInChI=1S/C18H19N5O5S2/c1-26-16-10-15(21-17(22-16)27-2)23-30(24,25)14-7-5-12(6-8-14)20-18(29)19-11-13-4-3-9-28-13/h3-10H,11H2,1-2H3,(H2,19,20,29)(H,21,22,23)
InChIKeyFVRJESNZSDHGHK-UHFFFAOYSA-N
XLogP2.37
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.37
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
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide
CID 4778784
methyl 4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4660134
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(furan-2-yl)prop-2-enamide
CID 1072489
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]benzamide
CID 1076758
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
N-(2,6-dimethoxypyrimidin-4-yl)-4-(ethylsulfonylamino)benzenesulfonamide
CID 22203987
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956868

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea (CID 3831711) is 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea is COc1cc(NS(=O)(=O)c2ccc(NC(=S)NCc3ccco3)cc2)nc(OC)n1.
What is the InChIKey of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is FVRJESNZSDHGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5S2/c1-26-16-10-15(21-17(22-16)27-2)23-30(24,25)14-7-5-12(6-8-14)20-18(29)19-11-13-4-3-9-28-13/h3-10H,11H2,1-2H3,(H2,19,20,29)(H,21,22,23).
What are the key properties of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea?
1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 449.51 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 3831711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).