1-[(E)-1-(3-bromophenyl)propylideneamino]-3-(furan-2-ylmethyl)thiourea

C15H16BrN3OS — CID 11068551

IUPAC1-[(E)-1-(3-bromophenyl)propylideneamino]-3-(furan-2-ylmethyl)thiourea
SMILESCC/C(=N\NC(=S)NCc1ccco1)c1cccc(Br)c1
InChIInChI=1S/C15H16BrN3OS/c1-2-14(11-5-3-6-12(16)9-11)18-19-15(21)17-10-13-7-4-8-20-13/h3-9H,2,10H2,1H3,(H2,17,19,21)/b18-14+
InChIKeyJJDIQNNGOKHXIQ-NBVRZTHBSA-N
MW366.28 g/mol
LogP3.82
Rot. Bonds5

About 1-[(E)-1-(3-bromophenyl)propylideneamino]-3-(furan-2-ylmethyl)thiourea

1-[(E)-1-(3-bromophenyl)propylideneamino]-3-(furan-2-ylmethyl)thiourea (PubChem CID 11068551) has the molecular formula C15H16BrN3OS and a molecular weight of 366.28 g/mol. Its IUPAC name is 1-[(E)-1-(3-bromophenyl)propylideneamino]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-(3-bromophenyl)propylideneamino]-3-(furan-2-ylmethyl)thiourea
PubChem CID11068551
Molecular FormulaC15H16BrN3OS
Molecular Weight366.28 g/mol
Exact Mass365.02
IUPAC Name1-[(E)-1-(3-bromophenyl)propylideneamino]-3-(furan-2-ylmethyl)thiourea
SMILESCC/C(=N\NC(=S)NCc1ccco1)c1cccc(Br)c1
InChIInChI=1S/C15H16BrN3OS/c1-2-14(11-5-3-6-12(16)9-11)18-19-15(21)17-10-13-7-4-8-20-13/h3-9H,2,10H2,1H3,(H2,17,19,21)/b18-14+
InChIKeyJJDIQNNGOKHXIQ-NBVRZTHBSA-N
XLogP3.82
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(furan-2-ylmethyl)-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea
CID 8981711
1-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea
CID 8770692
1-(furan-2-ylmethyl)-3-[(Z)-(2-methylphenyl)methylideneamino]thiourea
CID 7808774
N-[1-(3-bromophenyl)propylideneamino]cyclopentanecarboxamide
CID 24818451
1-(furan-2-ylmethyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 135643822
1-(furan-2-ylmethyl)-3-[(Z)-[(2E)-2-(2H-pyran-6-ylmethylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea
CID 162741296
1-dodecyl-3-(furan-2-ylmethyl)thiourea
CID 19651410
1-(furan-2-ylmethyl)-3-undecylthiourea
CID 19651324
1-(3,3-dimethylbutan-2-yl)-3-(furan-2-ylmethyl)thiourea
CID 17277646
N'-(3-bromophenyl)-N-(furan-2-ylmethyl)oxamide
CID 47224195
1-N,3-N-bis(furan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 743261
N-benzyl-3-(furan-2-ylmethylcarbamothioylamino)benzamide
CID 2211304

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(3-bromophenyl)propylideneamino]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(E)-1-(3-bromophenyl)propylideneamino]-3-(furan-2-ylmethyl)thiourea (CID 11068551) is 1-[(E)-1-(3-bromophenyl)propylideneamino]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(E)-1-(3-bromophenyl)propylideneamino]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(E)-1-(3-bromophenyl)propylideneamino]-3-(furan-2-ylmethyl)thiourea is CC/C(=N\NC(=S)NCc1ccco1)c1cccc(Br)c1.
What is the InChIKey of 1-[(E)-1-(3-bromophenyl)propylideneamino]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is JJDIQNNGOKHXIQ-NBVRZTHBSA-N. The full InChI is InChI=1S/C15H16BrN3OS/c1-2-14(11-5-3-6-12(16)9-11)18-19-15(21)17-10-13-7-4-8-20-13/h3-9H,2,10H2,1H3,(H2,17,19,21)/b18-14+.
What are the key properties of 1-[(E)-1-(3-bromophenyl)propylideneamino]-3-(furan-2-ylmethyl)thiourea?
1-[(E)-1-(3-bromophenyl)propylideneamino]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 366.28 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(3-bromophenyl)propylideneamino]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 11068551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).