1-(1-adamantylmethyl)-3-(4-methoxyphenyl)thiourea

C19H26N2OS — CID 3694400

IUPAC1-(1-adamantylmethyl)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H26N2OS/c1-22-17-4-2-16(3-5-17)21-18(23)20-12-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-12H2,1H3,(H2,20,21,23)
InChIKeyGYNPVSABAMSSTM-UHFFFAOYSA-N
MW330.50 g/mol
LogP4.20
Rot. Bonds4

About 1-(1-adamantylmethyl)-3-(4-methoxyphenyl)thiourea

1-(1-adamantylmethyl)-3-(4-methoxyphenyl)thiourea (PubChem CID 3694400) has the molecular formula C19H26N2OS and a molecular weight of 330.50 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-3-(4-methoxyphenyl)thiourea
PubChem CID3694400
Molecular FormulaC19H26N2OS
Molecular Weight330.50 g/mol
Exact Mass330.18
IUPAC Name1-(1-adamantylmethyl)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H26N2OS/c1-22-17-4-2-16(3-5-17)21-18(23)20-12-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-12H2,1H3,(H2,20,21,23)
InChIKeyGYNPVSABAMSSTM-UHFFFAOYSA-N
XLogP4.20
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-adamantylmethyl)-3-[4-[(2S)-butan-2-yl]phenyl]thiourea
CID 40621707
1-(1-adamantylmethyl)-3-(3,4-dimethylphenyl)thiourea
CID 7944061
N-(1-adamantylmethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide
CID 51570177
1-[[(5R,7R)-3-methyl-1-adamantyl]methyl]-3-phenylthiourea
CID 98113298
1-[2-(1-adamantyl)ethyl]-3-phenylthiourea
CID 21235373
1-(1-adamantylmethyl)-3-(4-ethylphenyl)urea
CID 108870369
1-(1-adamantylmethyl)-3-(2-fluorophenyl)thiourea
CID 8744261
1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)thiourea
CID 143565339
1-(3-hydroxypropyl)-3-(4-methoxyphenyl)thiourea
CID 2285324
1-(1-adamantyl)-3-(4-ethoxyphenyl)thiourea
CID 2890490
N-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]adamantane-1-carboxamide
CID 8572532
2-(1-adamantylsulfanyl)-N-(4-methoxyphenyl)acetamide
CID 8512864

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-(1-adamantylmethyl)-3-(4-methoxyphenyl)thiourea (CID 3694400) is 1-(1-adamantylmethyl)-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(1-adamantylmethyl)-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-(1-adamantylmethyl)-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(1-adamantylmethyl)-3-(4-methoxyphenyl)thiourea?
The InChIKey is GYNPVSABAMSSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2OS/c1-22-17-4-2-16(3-5-17)21-18(23)20-12-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-12H2,1H3,(H2,20,21,23).
What are the key properties of 1-(1-adamantylmethyl)-3-(4-methoxyphenyl)thiourea?
1-(1-adamantylmethyl)-3-(4-methoxyphenyl)thiourea has a molecular weight of 330.50 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 3694400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).