1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea

C21H31N3O2S2 — CID 19679134

IUPAC1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)Nc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H31N3O2S2/c1-14(2)13-22-20(27)23-18-3-5-19(6-4-18)28(25,26)24-21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,14-17,24H,7-13H2,1-2H3,(H2,22,23,27)
InChIKeyPNJKXPMHACDCRT-UHFFFAOYSA-N
MW421.63 g/mol
LogP3.88
Rot. Bonds6

About 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea

1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea (PubChem CID 19679134) has the molecular formula C21H31N3O2S2 and a molecular weight of 421.63 g/mol. Its IUPAC name is 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
PubChem CID19679134
Molecular FormulaC21H31N3O2S2
Molecular Weight421.63 g/mol
Exact Mass421.19
IUPAC Name1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)Nc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H31N3O2S2/c1-14(2)13-22-20(27)23-18-3-5-19(6-4-18)28(25,26)24-21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,14-17,24H,7-13H2,1-2H3,(H2,22,23,27)
InChIKeyPNJKXPMHACDCRT-UHFFFAOYSA-N
XLogP3.88
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2,5-dichlorophenyl)thiourea
CID 19679104
N-(1-adamantyl)-4-propan-2-ylbenzenesulfonamide
CID 19681548
1-[4-(1-adamantylsulfamoyl)phenyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19679150
methyl 2-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19679153
4-acetyl-N-(1-adamantyl)benzenesulfonamide
CID 7937979
1-[1-(1-adamantyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 19651629
N-(1-adamantyl)-4-butylbenzenesulfonamide
CID 19681549
4-(1-adamantylsulfamoyl)benzoate
CID 7119512
1-(1-adamantylmethyl)-3-[4-[(2S)-butan-2-yl]phenyl]thiourea
CID 40621707
1-(1-adamantyl)-3-(4-bromophenyl)thiourea
CID 19651523
1-(1-adamantyl)-3-(4-ethoxyphenyl)thiourea
CID 2890490
(2S)-2-(1-adamantylmethylamino)-N-(4-sulfamoylphenyl)propanamide
CID 8512183

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea (CID 19679134) is 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)Nc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea?
The InChIKey is PNJKXPMHACDCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S2/c1-14(2)13-22-20(27)23-18-3-5-19(6-4-18)28(25,26)24-21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,14-17,24H,7-13H2,1-2H3,(H2,22,23,27).
What are the key properties of 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea?
1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea has a molecular weight of 421.63 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 19679134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).