1-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethylphenyl)thiourea

C21H30N2S — CID 8614549

IUPAC1-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H30N2S/c1-13-4-5-14(2)19(6-13)23-20(24)22-15(3)21-10-16-7-17(11-21)9-18(8-16)12-21/h4-6,15-18H,7-12H2,1-3H3,(H2,22,23,24)/t15-,16?,17?,18?,21?/m1/s1
InChIKeySMQNYKQYZJOPNE-NEFAXPCMSA-N
MW342.55 g/mol
LogP5.19
Rot. Bonds3

About 1-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethylphenyl)thiourea

1-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethylphenyl)thiourea (PubChem CID 8614549) has the molecular formula C21H30N2S and a molecular weight of 342.55 g/mol. Its IUPAC name is 1-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethylphenyl)thiourea
PubChem CID8614549
Molecular FormulaC21H30N2S
Molecular Weight342.55 g/mol
Exact Mass342.21
IUPAC Name1-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H30N2S/c1-13-4-5-14(2)19(6-13)23-20(24)22-15(3)21-10-16-7-17(11-21)9-18(8-16)12-21/h4-6,15-18H,7-12H2,1-3H3,(H2,22,23,24)/t15-,16?,17?,18?,21?/m1/s1
InChIKeySMQNYKQYZJOPNE-NEFAXPCMSA-N
XLogP5.19
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.55
LogP ≤ 55.19
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

N'-[1-(1-adamantyl)ethyl]-N-(2-hydroxy-5-methylphenyl)oxamide
CID 108509078
N-[1-(1-adamantyl)ethyl]-2,4-dimethylbenzamide
CID 3647377
1-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)thiourea
CID 8015111
1-[1-(1-adamantyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 17299486
1-(2,5-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746373
1-[1-(1-adamantyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 19651629
1-[(1R)-1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8614552
1-[chloro-(2,4-dimethylphenyl)methyl]adamantane
CID 63430019
N-[1-(1-adamantyl)ethylcarbamothioyl]-2-(4-methylphenoxy)acetamide
CID 4080855
1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 100745564
1-(1-adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea
CID 127068002
1-(2,5-dimethylphenyl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]thiourea
CID 6924822

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethylphenyl)thiourea (CID 8614549) is 1-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethylphenyl)thiourea is Cc1ccc(C)c(NC(=S)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 1-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethylphenyl)thiourea?
The InChIKey is SMQNYKQYZJOPNE-NEFAXPCMSA-N. The full InChI is InChI=1S/C21H30N2S/c1-13-4-5-14(2)19(6-13)23-20(24)22-15(3)21-10-16-7-17(11-21)9-18(8-16)12-21/h4-6,15-18H,7-12H2,1-3H3,(H2,22,23,24)/t15-,16?,17?,18?,21?/m1/s1.
What are the key properties of 1-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethylphenyl)thiourea?
1-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethylphenyl)thiourea has a molecular weight of 342.55 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethylphenyl)thiourea is sourced from PubChem (CID 8614549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).