[3-(3-bromophenyl)propylideneamino]thiourea

C10H12BrN3S — CID 131872524

IUPAC[3-(3-bromophenyl)propylideneamino]thiourea
SMILESNC(=S)NN=CCCc1cccc(Br)c1
InChIInChI=1S/C10H12BrN3S/c11-9-5-1-3-8(7-9)4-2-6-13-14-10(12)15/h1,3,5-7H,2,4H2,(H3,12,14,15)
InChIKeyYGFCFFXIDRVZNW-UHFFFAOYSA-N
MW286.20 g/mol
LogP2.20
Rot. Bonds4

About [3-(3-bromophenyl)propylideneamino]thiourea

[3-(3-bromophenyl)propylideneamino]thiourea (PubChem CID 131872524) has the molecular formula C10H12BrN3S and a molecular weight of 286.20 g/mol. Its IUPAC name is [3-(3-bromophenyl)propylideneamino]thiourea.

Molecular Properties

Compound Name[3-(3-bromophenyl)propylideneamino]thiourea
PubChem CID131872524
Molecular FormulaC10H12BrN3S
Molecular Weight286.20 g/mol
Exact Mass284.99
IUPAC Name[3-(3-bromophenyl)propylideneamino]thiourea
SMILESNC(=S)NN=CCCc1cccc(Br)c1
InChIInChI=1S/C10H12BrN3S/c11-9-5-1-3-8(7-9)4-2-6-13-14-10(12)15/h1,3,5-7H,2,4H2,(H3,12,14,15)
InChIKeyYGFCFFXIDRVZNW-UHFFFAOYSA-N
XLogP2.20
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)propylideneamino]thiourea?
The IUPAC name of [3-(3-bromophenyl)propylideneamino]thiourea (CID 131872524) is [3-(3-bromophenyl)propylideneamino]thiourea.
What is the SMILES notation for [3-(3-bromophenyl)propylideneamino]thiourea?
The canonical SMILES for [3-(3-bromophenyl)propylideneamino]thiourea is NC(=S)NN=CCCc1cccc(Br)c1.
What is the InChIKey of [3-(3-bromophenyl)propylideneamino]thiourea?
The InChIKey is YGFCFFXIDRVZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3S/c11-9-5-1-3-8(7-9)4-2-6-13-14-10(12)15/h1,3,5-7H,2,4H2,(H3,12,14,15).
What are the key properties of [3-(3-bromophenyl)propylideneamino]thiourea?
[3-(3-bromophenyl)propylideneamino]thiourea has a molecular weight of 286.20 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromophenyl)propylideneamino]thiourea is sourced from PubChem (CID 131872524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).