1-[4-(1-adamantyl)phenyl]-3-phenylthiourea

C23H26N2S — CID 3966717

IUPAC1-[4-(1-adamantyl)phenyl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H26N2S/c26-22(24-20-4-2-1-3-5-20)25-21-8-6-19(7-9-21)23-13-16-10-17(14-23)12-18(11-16)15-23/h1-9,16-18H,10-15H2,(H2,24,25,26)
InChIKeyMIKHPGBONORWBH-UHFFFAOYSA-N
MW362.54 g/mol
LogP5.96
Rot. Bonds3

About 1-[4-(1-adamantyl)phenyl]-3-phenylthiourea

1-[4-(1-adamantyl)phenyl]-3-phenylthiourea (PubChem CID 3966717) has the molecular formula C23H26N2S and a molecular weight of 362.54 g/mol. Its IUPAC name is 1-[4-(1-adamantyl)phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-(1-adamantyl)phenyl]-3-phenylthiourea
PubChem CID3966717
Molecular FormulaC23H26N2S
Molecular Weight362.54 g/mol
Exact Mass362.18
IUPAC Name1-[4-(1-adamantyl)phenyl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H26N2S/c26-22(24-20-4-2-1-3-5-20)25-21-8-6-19(7-9-21)23-13-16-10-17(14-23)12-18(11-16)15-23/h1-9,16-18H,10-15H2,(H2,24,25,26)
InChIKeyMIKHPGBONORWBH-UHFFFAOYSA-N
XLogP5.96
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.54
LogP ≤ 55.96
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-(4-chlorophenyl)thiourea
CID 100642371
1-[4-(1-adamantyl)phenyl]-3-methylthiourea
CID 2881716
1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8659922
(2S)-3-[4-(1-adamantyl)anilino]-2-benzyl-3-oxopropanoic acid
CID 142760052
1-[2-(1-adamantyl)ethyl]-3-phenylthiourea
CID 21235373
1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 8659923
N-[4-[(5R,7R)-3-phenyl-1-adamantyl]phenyl]benzamide
CID 98144092
[4-(1-adamantyl)phenyl]-phenyliodanium
CID 154594349
1-[[4-(1-adamantyl)phenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 155923399
3-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]benzoic acid
CID 155133864
N-[4-(1-adamantyl)phenyl]-2-[benzenesulfonyl(methyl)amino]acetamide
CID 100698136
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-phenylacetamide
CID 126191553

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantyl)phenyl]-3-phenylthiourea?
The IUPAC name of 1-[4-(1-adamantyl)phenyl]-3-phenylthiourea (CID 3966717) is 1-[4-(1-adamantyl)phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-(1-adamantyl)phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-(1-adamantyl)phenyl]-3-phenylthiourea is S=C(Nc1ccccc1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[4-(1-adamantyl)phenyl]-3-phenylthiourea?
The InChIKey is MIKHPGBONORWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2S/c26-22(24-20-4-2-1-3-5-20)25-21-8-6-19(7-9-21)23-13-16-10-17(14-23)12-18(11-16)15-23/h1-9,16-18H,10-15H2,(H2,24,25,26).
What are the key properties of 1-[4-(1-adamantyl)phenyl]-3-phenylthiourea?
1-[4-(1-adamantyl)phenyl]-3-phenylthiourea has a molecular weight of 362.54 g/mol, XLogP of 5.96, 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-phenylthiourea is sourced from PubChem (CID 3966717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).