1-[4-(1-adamantylsulfamoyl)phenyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea

C27H29N3O4S2 — CID 19679150

IUPAC1-[4-(1-adamantylsulfamoyl)phenyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)Nc3ccc(S(=O)(=O)NC45CC6CC(CC(C6)C4)C5)cc3)ccc12
InChIInChI=1S/C27H29N3O4S2/c1-16-8-25(31)34-24-12-21(4-7-23(16)24)29-26(35)28-20-2-5-22(6-3-20)36(32,33)30-27-13-17-9-18(14-27)11-19(10-17)15-27/h2-8,12,17-19,30H,9-11,13-15H2,1H3,(H2,28,29,35)
InChIKeyODUJOMFPNHRKHG-UHFFFAOYSA-N
MW523.68 g/mol
LogP5.16
Rot. Bonds5

About 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea

1-[4-(1-adamantylsulfamoyl)phenyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea (PubChem CID 19679150) has the molecular formula C27H29N3O4S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea.

Molecular Properties

Compound Name1-[4-(1-adamantylsulfamoyl)phenyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
PubChem CID19679150
Molecular FormulaC27H29N3O4S2
Molecular Weight523.68 g/mol
Exact Mass523.16
IUPAC Name1-[4-(1-adamantylsulfamoyl)phenyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)Nc3ccc(S(=O)(=O)NC45CC6CC(CC(C6)C4)C5)cc3)ccc12
InChIInChI=1S/C27H29N3O4S2/c1-16-8-25(31)34-24-12-21(4-7-23(16)24)29-26(35)28-20-2-5-22(6-3-20)36(32,33)30-27-13-17-9-18(14-27)11-19(10-17)15-27/h2-8,12,17-19,30H,9-11,13-15H2,1H3,(H2,28,29,35)
InChIKeyODUJOMFPNHRKHG-UHFFFAOYSA-N
XLogP5.16
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methyl-2-oxochromen-7-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea
CID 19680130
N-(4-methyl-2-oxochromen-7-yl)adamantane-1-carboxamide
CID 26053155
1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea
CID 19655624
1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2,5-dichlorophenyl)thiourea
CID 19679104
1-cyclooctyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19650553
1-(4,6-dimethylpyrimidin-2-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 17297796
1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 98222139
[[2-(1-adamantyl)acetyl]amino] N-(4-methyl-2-oxochromen-7-yl)carbamate
CID 72712579
4-chloro-N-(4-methyl-2-oxochromen-7-yl)benzenesulfonamide
CID 110734310
N-(4-methyl-2-oxochromen-7-yl)cyclopropanecarboxamide
CID 26878502
1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea
CID 2210606
methyl 2-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19679153

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The IUPAC name of 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea (CID 19679150) is 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea.
What is the SMILES notation for 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The canonical SMILES for 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea is Cc1cc(=O)oc2cc(NC(=S)Nc3ccc(S(=O)(=O)NC45CC6CC(CC(C6)C4)C5)cc3)ccc12.
What is the InChIKey of 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The InChIKey is ODUJOMFPNHRKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S2/c1-16-8-25(31)34-24-12-21(4-7-23(16)24)29-26(35)28-20-2-5-22(6-3-20)36(32,33)30-27-13-17-9-18(14-27)11-19(10-17)15-27/h2-8,12,17-19,30H,9-11,13-15H2,1H3,(H2,28,29,35).
What are the key properties of 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
1-[4-(1-adamantylsulfamoyl)phenyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea has a molecular weight of 523.68 g/mol, XLogP of 5.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea is sourced from PubChem (CID 19679150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).