1-[(1S)-1-(1-adamantyl)butyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

C25H33N5O2S2 — CID 27087793

IUPAC1-[(1S)-1-(1-adamantyl)butyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESCCC[C@H](NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H33N5O2S2/c1-2-4-22(25-14-17-11-18(15-25)13-19(12-17)16-25)29-24(33)28-20-5-7-21(8-6-20)34(31,32)30-23-26-9-3-10-27-23/h3,5-10,17-19,22H,2,4,11-16H2,1H3,(H,26,27,30)(H2,28,29,33)/t17?,18?,19?,22-,25?/m0/s1
InChIKeyBUJSDNCGRMNZNC-KIZRYQFWSA-N
MW499.71 g/mol
LogP4.95
Rot. Bonds8

About 1-[(1S)-1-(1-adamantyl)butyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

1-[(1S)-1-(1-adamantyl)butyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (PubChem CID 27087793) has the molecular formula C25H33N5O2S2 and a molecular weight of 499.71 g/mol. Its IUPAC name is 1-[(1S)-1-(1-adamantyl)butyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(1-adamantyl)butyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
PubChem CID27087793
Molecular FormulaC25H33N5O2S2
Molecular Weight499.71 g/mol
Exact Mass499.21
IUPAC Name1-[(1S)-1-(1-adamantyl)butyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESCCC[C@H](NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H33N5O2S2/c1-2-4-22(25-14-17-11-18(15-25)13-19(12-17)16-25)29-24(33)28-20-5-7-21(8-6-20)34(31,32)30-23-26-9-3-10-27-23/h3,5-10,17-19,22H,2,4,11-16H2,1H3,(H,26,27,30)(H2,28,29,33)/t17?,18?,19?,22-,25?/m0/s1
InChIKeyBUJSDNCGRMNZNC-KIZRYQFWSA-N
XLogP4.95
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.71
LogP ≤ 54.95
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

1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2100953
N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]adamantane-1-carboxamide
CID 2933308
1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2209285
1,1-di(butan-2-yl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19653510
1-[1-(3,4-dimethylphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19675023
1-[1-(1-adamantyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 19651629
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19678783
(2R,6R)-2,6-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]morpholine-4-carbothioamide
CID 2209033
1,1-dihexyl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19653425
1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2209520
1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 2207623
1-[1-(1-adamantyl)butyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 2955544

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1-adamantyl)butyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-[(1S)-1-(1-adamantyl)butyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (CID 27087793) is 1-[(1S)-1-(1-adamantyl)butyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1S)-1-(1-adamantyl)butyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-[(1S)-1-(1-adamantyl)butyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is CCC[C@H](NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[(1S)-1-(1-adamantyl)butyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The InChIKey is BUJSDNCGRMNZNC-KIZRYQFWSA-N. The full InChI is InChI=1S/C25H33N5O2S2/c1-2-4-22(25-14-17-11-18(15-25)13-19(12-17)16-25)29-24(33)28-20-5-7-21(8-6-20)34(31,32)30-23-26-9-3-10-27-23/h3,5-10,17-19,22H,2,4,11-16H2,1H3,(H,26,27,30)(H2,28,29,33)/t17?,18?,19?,22-,25?/m0/s1.
What are the key properties of 1-[(1S)-1-(1-adamantyl)butyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
1-[(1S)-1-(1-adamantyl)butyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea has a molecular weight of 499.71 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1-adamantyl)butyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 27087793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).