1-[[2-(4-bromophenyl)acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

C13H18BrN3O2S — CID 9478675

IUPAC1-[[2-(4-bromophenyl)acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)NNC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C13H18BrN3O2S/c1-9(8-19-2)15-13(20)17-16-12(18)7-10-3-5-11(14)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,16,18)(H2,15,17,20)/t9-/m0/s1
InChIKeyFIDVOUSJNYJISL-VIFPVBQESA-N
MW360.28 g/mol
LogP1.52
Rot. Bonds5

About 1-[[2-(4-bromophenyl)acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

1-[[2-(4-bromophenyl)acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (PubChem CID 9478675) has the molecular formula C13H18BrN3O2S and a molecular weight of 360.28 g/mol. Its IUPAC name is 1-[[2-(4-bromophenyl)acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[[2-(4-bromophenyl)acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
PubChem CID9478675
Molecular FormulaC13H18BrN3O2S
Molecular Weight360.28 g/mol
Exact Mass359.03
IUPAC Name1-[[2-(4-bromophenyl)acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)NNC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C13H18BrN3O2S/c1-9(8-19-2)15-13(20)17-16-12(18)7-10-3-5-11(14)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,16,18)(H2,15,17,20)/t9-/m0/s1
InChIKeyFIDVOUSJNYJISL-VIFPVBQESA-N
XLogP1.52
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 51.52
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)-1-methoxypropan-2-yl]-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea
CID 9478840
N-[2-[2-[[(2S)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide
CID 9478105
2-(4-bromophenoxy)-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7028135
1-[(2S)-1-methoxypropan-2-yl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
CID 9478780
1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9477702
2-(4-bromophenyl)-N-(1-bromopropan-2-yl)acetamide
CID 114310589
1-[(2R)-1-methoxypropan-2-yl]-3-[4-(4-methylphenoxy)butanoylamino]thiourea
CID 9478344
1-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9478525
(3R)-3-[[2-(4-bromophenyl)acetyl]amino]butanoic acid
CID 93262777
2-(4-bromophenyl)-N-(5-methylhexan-2-yl)acetamide
CID 112789358
N-(1-methoxypropan-2-yl)-2-[4-(2-oxopropyl)phenoxy]acetamide
CID 115495334
1-[(2,2-diphenylacetyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9478452

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-bromophenyl)acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[[2-(4-bromophenyl)acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (CID 9478675) is 1-[[2-(4-bromophenyl)acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[[2-(4-bromophenyl)acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[[2-(4-bromophenyl)acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is COC[C@H](C)NC(=S)NNC(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[[2-(4-bromophenyl)acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The InChIKey is FIDVOUSJNYJISL-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18BrN3O2S/c1-9(8-19-2)15-13(20)17-16-12(18)7-10-3-5-11(14)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,16,18)(H2,15,17,20)/t9-/m0/s1.
What are the key properties of 1-[[2-(4-bromophenyl)acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
1-[[2-(4-bromophenyl)acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea has a molecular weight of 360.28 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-bromophenyl)acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9478675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).