1-(4-bromophenyl)-3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]thiourea

C17H17BrClN3O2S — CID 1295614

IUPAC1-(4-bromophenyl)-3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]thiourea
SMILESCc1cc(Cl)ccc1O[C@H](C)C(=O)NNC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C17H17BrClN3O2S/c1-10-9-13(19)5-8-15(10)24-11(2)16(23)21-22-17(25)20-14-6-3-12(18)4-7-14/h3-9,11H,1-2H3,(H,21,23)(H2,20,22,25)/t11-/m1/s1
InChIKeyXDYVBRKWZUIKCO-LLVKDONJSA-N
MW442.77 g/mol
LogP4.20
Rot. Bonds4

About 1-(4-bromophenyl)-3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]thiourea

1-(4-bromophenyl)-3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]thiourea (PubChem CID 1295614) has the molecular formula C17H17BrClN3O2S and a molecular weight of 442.77 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]thiourea
PubChem CID1295614
Molecular FormulaC17H17BrClN3O2S
Molecular Weight442.77 g/mol
Exact Mass440.99
IUPAC Name1-(4-bromophenyl)-3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]thiourea
SMILESCc1cc(Cl)ccc1O[C@H](C)C(=O)NNC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C17H17BrClN3O2S/c1-10-9-13(19)5-8-15(10)24-11(2)16(23)21-22-17(25)20-14-6-3-12(18)4-7-14/h3-9,11H,1-2H3,(H,21,23)(H2,20,22,25)/t11-/m1/s1
InChIKeyXDYVBRKWZUIKCO-LLVKDONJSA-N
XLogP4.20
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.77
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea
CID 8770339
N-(4-bromophenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 2725599
(2R)-N-(3-bromophenyl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 1009322
1-[[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 8770344
(2R)-2-(4-chloro-2-methylphenoxy)-N-phenylpropanamide
CID 723976
2-(4-chloro-2-methylphenoxy)-N-(3,4-difluorophenyl)propanamide
CID 2932686
methyl 4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzoate
CID 723990
1-[[(2R)-2-(4-bromophenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 9469334
N-[1-(4-bromophenyl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide
CID 3534165
(2R)-N-(3-chloro-4-fluorophenyl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2683063
(2R)-2-(4-chloro-2-methylphenoxy)-N-(3-chlorophenyl)propanamide
CID 874173
2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide
CID 5181953

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]thiourea (CID 1295614) is 1-(4-bromophenyl)-3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]thiourea is Cc1cc(Cl)ccc1O[C@H](C)C(=O)NNC(=S)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]thiourea?
The InChIKey is XDYVBRKWZUIKCO-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17BrClN3O2S/c1-10-9-13(19)5-8-15(10)24-11(2)16(23)21-22-17(25)20-14-6-3-12(18)4-7-14/h3-9,11H,1-2H3,(H,21,23)(H2,20,22,25)/t11-/m1/s1.
What are the key properties of 1-(4-bromophenyl)-3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]thiourea?
1-(4-bromophenyl)-3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]thiourea has a molecular weight of 442.77 g/mol, XLogP of 4.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]thiourea is sourced from PubChem (CID 1295614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).