1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-(3-methylphenyl)thiourea

C17H18BrN3O2S — CID 8681401

IUPAC1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NNC(=O)[C@@H](C)Oc2cccc(Br)c2)c1
InChIInChI=1S/C17H18BrN3O2S/c1-11-5-3-7-14(9-11)19-17(24)21-20-16(22)12(2)23-15-8-4-6-13(18)10-15/h3-10,12H,1-2H3,(H,20,22)(H2,19,21,24)/t12-/m1/s1
InChIKeyYEGBWMNILOZRRA-GFCCVEGCSA-N
MW408.32 g/mol
LogP3.54
Rot. Bonds4

About 1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-(3-methylphenyl)thiourea

1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-(3-methylphenyl)thiourea (PubChem CID 8681401) has the molecular formula C17H18BrN3O2S and a molecular weight of 408.32 g/mol. Its IUPAC name is 1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-(3-methylphenyl)thiourea
PubChem CID8681401
Molecular FormulaC17H18BrN3O2S
Molecular Weight408.32 g/mol
Exact Mass407.03
IUPAC Name1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NNC(=O)[C@@H](C)Oc2cccc(Br)c2)c1
InChIInChI=1S/C17H18BrN3O2S/c1-11-5-3-7-14(9-11)19-17(24)21-20-16(22)12(2)23-15-8-4-6-13(18)10-15/h3-10,12H,1-2H3,(H,20,22)(H2,19,21,24)/t12-/m1/s1
InChIKeyYEGBWMNILOZRRA-GFCCVEGCSA-N
XLogP3.54
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 53.54
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

(2R)-2-(3-methylphenoxy)-N-(3-methylphenyl)propanamide
CID 7946484
2-(3-methylphenoxy)-N-(3-methylphenyl)propanamide
CID 4931056
(2S)-2-(3-bromophenoxy)-N'-[(E)-3-(3-methylphenyl)prop-2-enoyl]propanehydrazide
CID 9370836
N'-[(2R)-2-(3-bromophenoxy)propanoyl]-2,4-dimethylbenzohydrazide
CID 25485792
(2R)-N-(3-bromophenyl)-2-(4-methylphenoxy)propanamide
CID 26157123
(2R)-N-(3-bromophenyl)-2-(3,5-dimethylphenoxy)propanamide
CID 1225320
N'-[2-(3-bromophenoxy)propanoyl]-2-methylbutanehydrazide
CID 43042560
(2S)-2-(3-bromophenoxy)-N-(3-chlorophenyl)propanamide
CID 7818276
1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenoxy)propanoylamino]thiourea
CID 78591356
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
1,3-bis[(3-methylphenyl)carbamothioylamino]urea
CID 2823948
1-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea
CID 8770692

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-(3-methylphenyl)thiourea (CID 8681401) is 1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NNC(=O)[C@@H](C)Oc2cccc(Br)c2)c1.
What is the InChIKey of 1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-(3-methylphenyl)thiourea?
The InChIKey is YEGBWMNILOZRRA-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18BrN3O2S/c1-11-5-3-7-14(9-11)19-17(24)21-20-16(22)12(2)23-15-8-4-6-13(18)10-15/h3-10,12H,1-2H3,(H,20,22)(H2,19,21,24)/t12-/m1/s1.
What are the key properties of 1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-(3-methylphenyl)thiourea?
1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-(3-methylphenyl)thiourea has a molecular weight of 408.32 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 8681401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).