1-(1-adamantyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea

C20H28N2OS — CID 3250585

IUPAC1-(1-adamantyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea
SMILESCOc1cccc(CCNC(=S)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C20H28N2OS/c1-23-18-4-2-3-14(10-18)5-6-21-19(24)22-20-11-15-7-16(12-20)9-17(8-15)13-20/h2-4,10,15-17H,5-9,11-13H2,1H3,(H2,21,22,24)
InChIKeyTWYBWXOHXLLEAZ-UHFFFAOYSA-N
MW344.52 g/mol
LogP3.67
Rot. Bonds5

About 1-(1-adamantyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea

1-(1-adamantyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea (PubChem CID 3250585) has the molecular formula C20H28N2OS and a molecular weight of 344.52 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea
PubChem CID3250585
Molecular FormulaC20H28N2OS
Molecular Weight344.52 g/mol
Exact Mass344.19
IUPAC Name1-(1-adamantyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea
SMILESCOc1cccc(CCNC(=S)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C20H28N2OS/c1-23-18-4-2-3-14(10-18)5-6-21-19(24)22-20-11-15-7-16(12-20)9-17(8-15)13-20/h2-4,10,15-17H,5-9,11-13H2,1H3,(H2,21,22,24)
InChIKeyTWYBWXOHXLLEAZ-UHFFFAOYSA-N
XLogP3.67
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 53.67
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-adamantyl)-3-[(3-methoxyphenyl)methyl]urea
CID 2982025
N-[2-(3-methoxyphenyl)ethyl]-2-oxopropanamide
CID 110478240
N-(1-adamantyl)-2-[(3-methoxyphenyl)methyl-methylamino]acetamide
CID 8794614
2,2-dichloro-N-[2-(3-methoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 78879212
1-amino-N-[2-(3-methoxyphenyl)ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119711038
N-(1-adamantyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 17374929
N-[2-(3-methoxyphenyl)ethyl]cyclohexanecarboxamide
CID 47041879
1-(1-adamantyl)-3-[2-(3-chlorophenyl)ethyl]urea
CID 108896104
phenyl N-[2-(3-methoxyphenyl)ethyl]carbamate
CID 110755565
2-hydroxy-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 94681482
1-[2-(3-methoxyphenyl)ethyl]-3-pyridin-2-ylthiourea
CID 19703834
2-N-butyl-1-N-[2-(3-methoxyphenyl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109131252

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(1-adamantyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea (CID 3250585) is 1-(1-adamantyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea is COc1cccc(CCNC(=S)NC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 1-(1-adamantyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea?
The InChIKey is TWYBWXOHXLLEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2OS/c1-23-18-4-2-3-14(10-18)5-6-21-19(24)22-20-11-15-7-16(12-20)9-17(8-15)13-20/h2-4,10,15-17H,5-9,11-13H2,1H3,(H2,21,22,24).
What are the key properties of 1-(1-adamantyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea?
1-(1-adamantyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea has a molecular weight of 344.52 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 3250585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).