1-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea

C15H16BrN3O3S — CID 8770692

IUPAC1-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea
SMILESC[C@H](Oc1cccc(Br)c1)C(=O)NNC(=S)NCc1ccco1
InChIInChI=1S/C15H16BrN3O3S/c1-10(22-12-5-2-4-11(16)8-12)14(20)18-19-15(23)17-9-13-6-3-7-21-13/h2-8,10H,9H2,1H3,(H,18,20)(H2,17,19,23)/t10-/m0/s1
InChIKeyULPRDGSNYMSYSA-JTQLQIEISA-N
MW398.28 g/mol
LogP2.50
Rot. Bonds5

About 1-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea

1-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea (PubChem CID 8770692) has the molecular formula C15H16BrN3O3S and a molecular weight of 398.28 g/mol. Its IUPAC name is 1-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea
PubChem CID8770692
Molecular FormulaC15H16BrN3O3S
Molecular Weight398.28 g/mol
Exact Mass397.01
IUPAC Name1-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea
SMILESC[C@H](Oc1cccc(Br)c1)C(=O)NNC(=S)NCc1ccco1
InChIInChI=1S/C15H16BrN3O3S/c1-10(22-12-5-2-4-11(16)8-12)14(20)18-19-15(23)17-9-13-6-3-7-21-13/h2-8,10H,9H2,1H3,(H,18,20)(H2,17,19,23)/t10-/m0/s1
InChIKeyULPRDGSNYMSYSA-JTQLQIEISA-N
XLogP2.50
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea
CID 8769944
1-[[(2S)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea
CID 2209446
N-(furan-2-ylmethyl)-2-(3-methoxyphenoxy)propanamide
CID 19203901
N-[2-[2-[(2R)-2-(3-bromophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide
CID 9370870
2-(4-bromo-2-chlorophenoxy)-N-(furan-2-ylmethyl)propanamide
CID 2970667
1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-(3-methylphenyl)thiourea
CID 8681401
N'-[2-(3-bromophenoxy)propanoyl]-2-methylbutanehydrazide
CID 43042560
5-bromo-N-(furan-2-ylmethylcarbamothioyl)-2-propan-2-yloxybenzamide
CID 17052012
2-(2-bromo-4-methoxyphenoxy)-N-(furan-2-ylmethyl)propanamide
CID 104707302
(2R)-2-(3-bromophenoxy)-N'-(2-methylsulfanylacetyl)propanehydrazide
CID 9370776
(2S)-2-(3-bromophenoxy)-N'-[2-(2-fluorophenyl)acetyl]propanehydrazide
CID 9371251
(2S)-2-(4-fluorophenoxy)-N-(furan-2-ylmethyl)propanamide
CID 26909573

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea (CID 8770692) is 1-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea is C[C@H](Oc1cccc(Br)c1)C(=O)NNC(=S)NCc1ccco1.
What is the InChIKey of 1-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is ULPRDGSNYMSYSA-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16BrN3O3S/c1-10(22-12-5-2-4-11(16)8-12)14(20)18-19-15(23)17-9-13-6-3-7-21-13/h2-8,10H,9H2,1H3,(H,18,20)(H2,17,19,23)/t10-/m0/s1.
What are the key properties of 1-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea?
1-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 398.28 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 8770692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).