1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-[4-(dimethylamino)phenyl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea

C29H36N6O3S — CID 3419425

IUPAC1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-[4-(dimethylamino)phenyl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
SMILESCCCCOc1ccc(N2C(=O)CC(N(Cc3cn(C)nc3C)C(=S)Nc3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C29H36N6O3S/c1-6-7-16-38-25-14-12-24(13-15-25)35-27(36)17-26(28(35)37)34(19-21-18-33(5)31-20(21)2)29(39)30-22-8-10-23(11-9-22)32(3)4/h8-15,18,26H,6-7,16-17,19H2,1-5H3,(H,30,39)
InChIKeyIUYGOHBLNFIADE-UHFFFAOYSA-N
MW548.71 g/mol
LogP4.50
Rot. Bonds10

About 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-[4-(dimethylamino)phenyl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea

1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-[4-(dimethylamino)phenyl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea (PubChem CID 3419425) has the molecular formula C29H36N6O3S and a molecular weight of 548.71 g/mol. Its IUPAC name is 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-[4-(dimethylamino)phenyl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-[4-(dimethylamino)phenyl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
PubChem CID3419425
Molecular FormulaC29H36N6O3S
Molecular Weight548.71 g/mol
Exact Mass548.26
IUPAC Name1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-[4-(dimethylamino)phenyl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
SMILESCCCCOc1ccc(N2C(=O)CC(N(Cc3cn(C)nc3C)C(=S)Nc3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C29H36N6O3S/c1-6-7-16-38-25-14-12-24(13-15-25)35-27(36)17-26(28(35)37)34(19-21-18-33(5)31-20(21)2)29(39)30-22-8-10-23(11-9-22)32(3)4/h8-15,18,26H,6-7,16-17,19H2,1-5H3,(H,30,39)
InChIKeyIUYGOHBLNFIADE-UHFFFAOYSA-N
XLogP4.50
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-[4-(dimethylamino)phenyl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-[4-(dimethylamino)phenyl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea (CID 3419425) is 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-[4-(dimethylamino)phenyl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-[4-(dimethylamino)phenyl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-[4-(dimethylamino)phenyl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea is CCCCOc1ccc(N2C(=O)CC(N(Cc3cn(C)nc3C)C(=S)Nc3ccc(N(C)C)cc3)C2=O)cc1.
What is the InChIKey of 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-[4-(dimethylamino)phenyl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is IUYGOHBLNFIADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3S/c1-6-7-16-38-25-14-12-24(13-15-25)35-27(36)17-26(28(35)37)34(19-21-18-33(5)31-20(21)2)29(39)30-22-8-10-23(11-9-22)32(3)4/h8-15,18,26H,6-7,16-17,19H2,1-5H3,(H,30,39).
What are the key properties of 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-[4-(dimethylamino)phenyl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea?
1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-[4-(dimethylamino)phenyl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 548.71 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-[4-(dimethylamino)phenyl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 3419425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).