1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea

C15H23BrN3OS+ — CID 7210075

IUPAC1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESCc1cc(Br)ccc1NC(=S)NCCC[NH+]1CCOCC1
InChIInChI=1S/C15H22BrN3OS/c1-12-11-13(16)3-4-14(12)18-15(21)17-5-2-6-19-7-9-20-10-8-19/h3-4,11H,2,5-10H2,1H3,(H2,17,18,21)/p+1
InChIKeyXCSZRMXKRFYHDB-UHFFFAOYSA-O
MW373.34 g/mol
LogP1.35
Rot. Bonds5

About 1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea

1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea (PubChem CID 7210075) has the molecular formula C15H23BrN3OS+ and a molecular weight of 373.34 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
PubChem CID7210075
Molecular FormulaC15H23BrN3OS+
Molecular Weight373.34 g/mol
Exact Mass372.07
IUPAC Name1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESCc1cc(Br)ccc1NC(=S)NCCC[NH+]1CCOCC1
InChIInChI=1S/C15H22BrN3OS/c1-12-11-13(16)3-4-14(12)18-15(21)17-5-2-6-19-7-9-20-10-8-19/h3-4,11H,2,5-10H2,1H3,(H2,17,18,21)/p+1
InChIKeyXCSZRMXKRFYHDB-UHFFFAOYSA-O
XLogP1.35
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8628012
1-(4-bromo-2-methylphenyl)-3-(3-phenylpropyl)thiourea
CID 124748997
1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8617117
1-(4-bromo-2-methylphenyl)-3-ethylthiourea
CID 8682351
1-(3-morpholin-4-ium-4-ylpropyl)-3-(2-propoxyphenyl)thiourea
CID 8683726
N-(3-morpholin-4-ium-4-ylpropyl)-N'-(2,4,6-trimethylphenyl)oxamide
CID 7034625
1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 7392802
methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate
CID 8682365
2-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)-4-nitrophenolate
CID 8684647
methyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate
CID 8659740
1-(2-fluoro-5-nitrophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 2108551
1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 4068765

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea (CID 7210075) is 1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea is Cc1cc(Br)ccc1NC(=S)NCCC[NH+]1CCOCC1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The InChIKey is XCSZRMXKRFYHDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22BrN3OS/c1-12-11-13(16)3-4-14(12)18-15(21)17-5-2-6-19-7-9-20-10-8-19/h3-4,11H,2,5-10H2,1H3,(H2,17,18,21)/p+1.
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea has a molecular weight of 373.34 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea is sourced from PubChem (CID 7210075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).