1-(2,3-dimethylphenyl)-3-[5-[(4-methoxyphenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]thiourea

C26H30N4O3S2 — CID 3516620

IUPAC1-(2,3-dimethylphenyl)-3-[5-[(4-methoxyphenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]thiourea
SMILESCOc1ccc(NS(=O)(=O)c2ccc(N3CCCC3)c(NC(=S)Nc3cccc(C)c3C)c2)cc1
InChIInChI=1S/C26H30N4O3S2/c1-18-7-6-8-23(19(18)2)27-26(34)28-24-17-22(13-14-25(24)30-15-4-5-16-30)35(31,32)29-20-9-11-21(33-3)12-10-20/h6-14,17,29H,4-5,15-16H2,1-3H3,(H2,27,28,34)
InChIKeySPCWCFZASUHSHX-UHFFFAOYSA-N
MW510.69 g/mol
LogP5.52
Rot. Bonds7

About 1-(2,3-dimethylphenyl)-3-[5-[(4-methoxyphenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]thiourea

1-(2,3-dimethylphenyl)-3-[5-[(4-methoxyphenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]thiourea (PubChem CID 3516620) has the molecular formula C26H30N4O3S2 and a molecular weight of 510.69 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[5-[(4-methoxyphenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[5-[(4-methoxyphenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]thiourea
PubChem CID3516620
Molecular FormulaC26H30N4O3S2
Molecular Weight510.69 g/mol
Exact Mass510.18
IUPAC Name1-(2,3-dimethylphenyl)-3-[5-[(4-methoxyphenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]thiourea
SMILESCOc1ccc(NS(=O)(=O)c2ccc(N3CCCC3)c(NC(=S)Nc3cccc(C)c3C)c2)cc1
InChIInChI=1S/C26H30N4O3S2/c1-18-7-6-8-23(19(18)2)27-26(34)28-24-17-22(13-14-25(24)30-15-4-5-16-30)35(31,32)29-20-9-11-21(33-3)12-10-20/h6-14,17,29H,4-5,15-16H2,1-3H3,(H2,27,28,34)
InChIKeySPCWCFZASUHSHX-UHFFFAOYSA-N
XLogP5.52
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.69
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(4-methoxyphenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]pyridine-4-carboxamide
CID 4857237
1-[5-[(4-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-phenylurea
CID 4185237
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2,3-dimethylphenyl)thiourea
CID 19678548
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide
CID 55946324
4-[5-[(4-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylanilino]-4-oxobut-2-enoic acid
CID 4868398
methyl 2-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylanilino]-2-oxoacetate
CID 5113515
4-[(2,3-dimethylphenyl)sulfamoyl]-N-(4-methoxyphenyl)benzamide
CID 9411974
4-methoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3859030
1-(4-chlorophenyl)-3-[2-methoxy-4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 25047087
1-(4-fluorophenyl)-3-[2-methoxy-4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 25047618
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]thiourea
CID 26058706
1-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 4680841

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[5-[(4-methoxyphenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[5-[(4-methoxyphenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]thiourea (CID 3516620) is 1-(2,3-dimethylphenyl)-3-[5-[(4-methoxyphenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[5-[(4-methoxyphenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[5-[(4-methoxyphenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]thiourea is COc1ccc(NS(=O)(=O)c2ccc(N3CCCC3)c(NC(=S)Nc3cccc(C)c3C)c2)cc1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[5-[(4-methoxyphenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]thiourea?
The InChIKey is SPCWCFZASUHSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S2/c1-18-7-6-8-23(19(18)2)27-26(34)28-24-17-22(13-14-25(24)30-15-4-5-16-30)35(31,32)29-20-9-11-21(33-3)12-10-20/h6-14,17,29H,4-5,15-16H2,1-3H3,(H2,27,28,34).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[5-[(4-methoxyphenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]thiourea?
1-(2,3-dimethylphenyl)-3-[5-[(4-methoxyphenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]thiourea has a molecular weight of 510.69 g/mol, XLogP of 5.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[5-[(4-methoxyphenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]thiourea is sourced from PubChem (CID 3516620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).