1-(1-adamantylmethyl)-3-(3,4-dimethylphenyl)thiourea

C20H28N2S — CID 7944061

IUPAC1-(1-adamantylmethyl)-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCC23CC4CC(CC(C4)C2)C3)cc1C
InChIInChI=1S/C20H28N2S/c1-13-3-4-18(5-14(13)2)22-19(23)21-12-20-9-15-6-16(10-20)8-17(7-15)11-20/h3-5,15-17H,6-12H2,1-2H3,(H2,21,22,23)
InChIKeyBNELDOOBAQCILZ-UHFFFAOYSA-N
MW328.52 g/mol
LogP4.81
Rot. Bonds3

About 1-(1-adamantylmethyl)-3-(3,4-dimethylphenyl)thiourea

1-(1-adamantylmethyl)-3-(3,4-dimethylphenyl)thiourea (PubChem CID 7944061) has the molecular formula C20H28N2S and a molecular weight of 328.52 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-3-(3,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-3-(3,4-dimethylphenyl)thiourea
PubChem CID7944061
Molecular FormulaC20H28N2S
Molecular Weight328.52 g/mol
Exact Mass328.20
IUPAC Name1-(1-adamantylmethyl)-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCC23CC4CC(CC(C4)C2)C3)cc1C
InChIInChI=1S/C20H28N2S/c1-13-3-4-18(5-14(13)2)22-19(23)21-12-20-9-15-6-16(10-20)8-17(7-15)11-20/h3-5,15-17H,6-12H2,1-2H3,(H2,21,22,23)
InChIKeyBNELDOOBAQCILZ-UHFFFAOYSA-N
XLogP4.81
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 54.81
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-(1-adamantylmethyl)-3-(4-methoxyphenyl)thiourea
CID 3694400
1-(1-adamantylmethyl)-3-[4-[(2S)-butan-2-yl]phenyl]thiourea
CID 40621707
1-[2-(1-adamantyl)ethyl]-3-phenylthiourea
CID 21235373
1-[[(5R,7R)-3-methyl-1-adamantyl]methyl]-3-phenylthiourea
CID 98113298
1-(1-adamantylmethyl)-3-(2,4-dichlorophenyl)thiourea
CID 5111367
1-(1-adamantylmethyl)-3-(2-fluorophenyl)thiourea
CID 8744261
1-(3,4-dimethylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100757469
1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
1-(1-adamantylmethyl)-3-(4-ethylphenyl)urea
CID 108870369
N-[4-[[2-(1-adamantyl)acetyl]carbamothioylamino]-2-methylphenyl]furan-2-carboxamide
CID 3579640
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)thiourea
CID 7944357

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-3-(3,4-dimethylphenyl)thiourea?
The IUPAC name of 1-(1-adamantylmethyl)-3-(3,4-dimethylphenyl)thiourea (CID 7944061) is 1-(1-adamantylmethyl)-3-(3,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-(1-adamantylmethyl)-3-(3,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-(1-adamantylmethyl)-3-(3,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)NCC23CC4CC(CC(C4)C2)C3)cc1C.
What is the InChIKey of 1-(1-adamantylmethyl)-3-(3,4-dimethylphenyl)thiourea?
The InChIKey is BNELDOOBAQCILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2S/c1-13-3-4-18(5-14(13)2)22-19(23)21-12-20-9-15-6-16(10-20)8-17(7-15)11-20/h3-5,15-17H,6-12H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(1-adamantylmethyl)-3-(3,4-dimethylphenyl)thiourea?
1-(1-adamantylmethyl)-3-(3,4-dimethylphenyl)thiourea has a molecular weight of 328.52 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-3-(3,4-dimethylphenyl)thiourea is sourced from PubChem (CID 7944061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).