1-[1-(1-adamantyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea

C21H30N2O2S — CID 17299486

IUPAC1-[1-(1-adamantyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NC(C)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C21H30N2O2S/c1-13(21-10-14-6-15(11-21)8-16(7-14)12-21)22-20(26)23-17-4-5-18(24-2)19(9-17)25-3/h4-5,9,13-16H,6-8,10-12H2,1-3H3,(H2,22,23,26)
InChIKeyDVWHHVCKNHBPOW-UHFFFAOYSA-N
MW374.55 g/mol
LogP4.60
Rot. Bonds5

About 1-[1-(1-adamantyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea

1-[1-(1-adamantyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea (PubChem CID 17299486) has the molecular formula C21H30N2O2S and a molecular weight of 374.55 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(1-adamantyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
PubChem CID17299486
Molecular FormulaC21H30N2O2S
Molecular Weight374.55 g/mol
Exact Mass374.20
IUPAC Name1-[1-(1-adamantyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NC(C)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C21H30N2O2S/c1-13(21-10-14-6-15(11-21)8-16(7-14)12-21)22-20(26)23-17-4-5-18(24-2)19(9-17)25-3/h4-5,9,13-16H,6-8,10-12H2,1-3H3,(H2,22,23,26)
InChIKeyDVWHHVCKNHBPOW-UHFFFAOYSA-N
XLogP4.60
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8614552
1-[1-(1-adamantyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 19651629
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 19651469
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815015
1-(3,4-dimethoxyphenyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675491
N-[(1R)-1-(1-adamantyl)ethyl]-2,4,5-trimethoxybenzamide
CID 7695324
1-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethylphenyl)thiourea
CID 8614549
1-(3,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
CID 19675917
N-[(1R)-1-(1-adamantyl)ethyl]-2-(2-methoxy-5-methylphenyl)acetamide
CID 9192602
1-[1-(1-adamantyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 108875476
1-(3,4-dimethoxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea
CID 978145
1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 2957972

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea (CID 17299486) is 1-[1-(1-adamantyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-(1-adamantyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[1-(1-adamantyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)NC(C)C23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of 1-[1-(1-adamantyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea?
The InChIKey is DVWHHVCKNHBPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2S/c1-13(21-10-14-6-15(11-21)8-16(7-14)12-21)22-20(26)23-17-4-5-18(24-2)19(9-17)25-3/h4-5,9,13-16H,6-8,10-12H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-[1-(1-adamantyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea?
1-[1-(1-adamantyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea has a molecular weight of 374.55 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 17299486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).