1-[1-(1-adamantyl)ethyl]-3-(4-sulfamoylphenyl)thiourea

C19H27N3O2S2 — CID 19651629

IUPAC1-[1-(1-adamantyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
SMILESCC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27N3O2S2/c1-12(19-9-13-6-14(10-19)8-15(7-13)11-19)21-18(25)22-16-2-4-17(5-3-16)26(20,23)24/h2-5,12-15H,6-11H2,1H3,(H2,20,23,24)(H2,21,22,25)
InChIKeyNFWWIAQRADETLO-UHFFFAOYSA-N
MW393.58 g/mol
LogP3.23
Rot. Bonds4

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

1-[1-(1-adamantyl)ethyl]-3-(4-sulfamoylphenyl)thiourea (PubChem CID 19651629) has the molecular formula C19H27N3O2S2 and a molecular weight of 393.58 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)ethyl]-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(1-adamantyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
PubChem CID19651629
Molecular FormulaC19H27N3O2S2
Molecular Weight393.58 g/mol
Exact Mass393.15
IUPAC Name1-[1-(1-adamantyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
SMILESCC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27N3O2S2/c1-12(19-9-13-6-14(10-19)8-15(7-13)11-19)21-18(25)22-16-2-4-17(5-3-16)26(20,23)24/h2-5,12-15H,6-11H2,1H3,(H2,20,23,24)(H2,21,22,25)
InChIKeyNFWWIAQRADETLO-UHFFFAOYSA-N
XLogP3.23
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 53.23
H-Bond Donors ≤ 53
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-(3,4-dimethoxyphenyl)thiourea
CID 17299486
1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea
CID 19652353
(2S)-2-(1-adamantylmethylamino)-N-(4-sulfamoylphenyl)propanamide
CID 8512183
1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea
CID 2957361
1-[(1S)-1-pyridin-4-ylethyl]-3-(4-sulfamoylphenyl)thiourea
CID 971707
1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
CID 19679134
1-(1-adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea
CID 127068002
N-[[4-[[(1R)-1-(1-adamantyl)ethyl]sulfamoyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 7060188
1-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethylphenyl)thiourea
CID 8614549
1-[(1S)-1-(1-adamantyl)butyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 27087793
1-(4-ethylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea
CID 8684466

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-(4-sulfamoylphenyl)thiourea (CID 19651629) is 1-[1-(1-adamantyl)ethyl]-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[1-(1-adamantyl)ethyl]-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[1-(1-adamantyl)ethyl]-3-(4-sulfamoylphenyl)thiourea is CC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-(1-adamantyl)ethyl]-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is NFWWIAQRADETLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S2/c1-12(19-9-13-6-14(10-19)8-15(7-13)11-19)21-18(25)22-16-2-4-17(5-3-16)26(20,23)24/h2-5,12-15H,6-11H2,1H3,(H2,20,23,24)(H2,21,22,25).
What are the key properties of 1-[1-(1-adamantyl)ethyl]-3-(4-sulfamoylphenyl)thiourea?
1-[1-(1-adamantyl)ethyl]-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 393.58 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)ethyl]-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 19651629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).