1-(1-adamantyl)-3-(4-bromophenyl)thiourea

C17H21BrN2S — CID 19651523

IUPAC1-(1-adamantyl)-3-(4-bromophenyl)thiourea
SMILESS=C(Nc1ccc(Br)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21BrN2S/c18-14-1-3-15(4-2-14)19-16(21)20-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H2,19,20,21)
InChIKeyJMBWAXKRHYZQCS-UHFFFAOYSA-N
MW365.34 g/mol
LogP4.70
Rot. Bonds2

About 1-(1-adamantyl)-3-(4-bromophenyl)thiourea

1-(1-adamantyl)-3-(4-bromophenyl)thiourea (PubChem CID 19651523) has the molecular formula C17H21BrN2S and a molecular weight of 365.34 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(4-bromophenyl)thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(4-bromophenyl)thiourea
PubChem CID19651523
Molecular FormulaC17H21BrN2S
Molecular Weight365.34 g/mol
Exact Mass364.06
IUPAC Name1-(1-adamantyl)-3-(4-bromophenyl)thiourea
SMILESS=C(Nc1ccc(Br)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21BrN2S/c18-14-1-3-15(4-2-14)19-16(21)20-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H2,19,20,21)
InChIKeyJMBWAXKRHYZQCS-UHFFFAOYSA-N
XLogP4.70
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 54.70
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

N-[(4-bromophenyl)carbamothioyl]adamantane-1-carboxamide
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1-(1-adamantyl)-3-(4-ethoxyphenyl)thiourea
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(2S)-2-(1-adamantylamino)-N-(4-bromophenyl)propanamide
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1-(1-adamantyl)-3-(2,6-dimethylphenyl)thiourea
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1-(1-adamantyl)-3-(benzenesulfonyl)thiourea
CID 20571166
4-(1-adamantylcarbamoylamino)benzamide
CID 108896054
1-(1-adamantyl)-3-(4-tert-butylphenyl)urea
CID 108884866
1-amino-3-(4-bromophenyl)thiourea
CID 2735617
2-(1-adamantyl)ethyl N-(4-bromophenyl)carbamate
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CID 108896079

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(4-bromophenyl)thiourea?
The IUPAC name of 1-(1-adamantyl)-3-(4-bromophenyl)thiourea (CID 19651523) is 1-(1-adamantyl)-3-(4-bromophenyl)thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-(4-bromophenyl)thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-(4-bromophenyl)thiourea is S=C(Nc1ccc(Br)cc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(4-bromophenyl)thiourea?
The InChIKey is JMBWAXKRHYZQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2S/c18-14-1-3-15(4-2-14)19-16(21)20-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H2,19,20,21).
What are the key properties of 1-(1-adamantyl)-3-(4-bromophenyl)thiourea?
1-(1-adamantyl)-3-(4-bromophenyl)thiourea has a molecular weight of 365.34 g/mol, XLogP of 4.70, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(4-bromophenyl)thiourea is sourced from PubChem (CID 19651523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).