1-[4-(1-adamantyl)phenyl]-3-(4-chlorophenyl)thiourea

C23H25ClN2S — CID 100642371

IUPAC1-[4-(1-adamantyl)phenyl]-3-(4-chlorophenyl)thiourea
SMILESS=C(Nc1ccc(Cl)cc1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H25ClN2S/c24-19-3-7-21(8-4-19)26-22(27)25-20-5-1-18(2-6-20)23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17H,9-14H2,(H2,25,26,27)
InChIKeyOUHMLPRNDFBEHX-UHFFFAOYSA-N
MW396.99 g/mol
LogP6.62
Rot. Bonds3

About 1-[4-(1-adamantyl)phenyl]-3-(4-chlorophenyl)thiourea

1-[4-(1-adamantyl)phenyl]-3-(4-chlorophenyl)thiourea (PubChem CID 100642371) has the molecular formula C23H25ClN2S and a molecular weight of 396.99 g/mol. Its IUPAC name is 1-[4-(1-adamantyl)phenyl]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[4-(1-adamantyl)phenyl]-3-(4-chlorophenyl)thiourea
PubChem CID100642371
Molecular FormulaC23H25ClN2S
Molecular Weight396.99 g/mol
Exact Mass396.14
IUPAC Name1-[4-(1-adamantyl)phenyl]-3-(4-chlorophenyl)thiourea
SMILESS=C(Nc1ccc(Cl)cc1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H25ClN2S/c24-19-3-7-21(8-4-19)26-22(27)25-20-5-1-18(2-6-20)23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17H,9-14H2,(H2,25,26,27)
InChIKeyOUHMLPRNDFBEHX-UHFFFAOYSA-N
XLogP6.62
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.99
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1-adamantyl)phenyl]-3-phenylthiourea
CID 3966717
1-[4-(1-adamantyl)phenyl]-3-methylthiourea
CID 2881716
N-[4-(1-adamantyl)phenyl]-2,4-dichlorobenzamide
CID 4545545
1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8659922
N-[4-(1-adamantyl)phenyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 100704773
1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 8659923
N-[4-(1-adamantyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 133189440
1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea
CID 18982691
N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126033402
4-N-[4-(1-adamantyl)phenyl]benzene-1,4-diamine
CID 4764062
1-(4-chlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
CID 87654754
1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2,5-dichlorophenyl)thiourea
CID 19679104

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantyl)phenyl]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[4-(1-adamantyl)phenyl]-3-(4-chlorophenyl)thiourea (CID 100642371) is 1-[4-(1-adamantyl)phenyl]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[4-(1-adamantyl)phenyl]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[4-(1-adamantyl)phenyl]-3-(4-chlorophenyl)thiourea is S=C(Nc1ccc(Cl)cc1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[4-(1-adamantyl)phenyl]-3-(4-chlorophenyl)thiourea?
The InChIKey is OUHMLPRNDFBEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2S/c24-19-3-7-21(8-4-19)26-22(27)25-20-5-1-18(2-6-20)23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17H,9-14H2,(H2,25,26,27).
What are the key properties of 1-[4-(1-adamantyl)phenyl]-3-(4-chlorophenyl)thiourea?
1-[4-(1-adamantyl)phenyl]-3-(4-chlorophenyl)thiourea has a molecular weight of 396.99 g/mol, XLogP of 6.62, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantyl)phenyl]-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 100642371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).