1-(4-bromophenyl)-3-(pyridin-4-ylmethyl)thiourea

C13H12BrN3S — CID 797268

IUPAC1-(4-bromophenyl)-3-(pyridin-4-ylmethyl)thiourea
SMILESS=C(NCc1ccncc1)Nc1ccc(Br)cc1
InChIInChI=1S/C13H12BrN3S/c14-11-1-3-12(4-2-11)17-13(18)16-9-10-5-7-15-8-6-10/h1-8H,9H2,(H2,16,17,18)
InChIKeyVASUWBRRBNJSQH-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.33
Rot. Bonds3

About 1-(4-bromophenyl)-3-(pyridin-4-ylmethyl)thiourea

1-(4-bromophenyl)-3-(pyridin-4-ylmethyl)thiourea (PubChem CID 797268) has the molecular formula C13H12BrN3S and a molecular weight of 322.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(pyridin-4-ylmethyl)thiourea
PubChem CID797268
Molecular FormulaC13H12BrN3S
Molecular Weight322.23 g/mol
Exact Mass320.99
IUPAC Name1-(4-bromophenyl)-3-(pyridin-4-ylmethyl)thiourea
SMILESS=C(NCc1ccncc1)Nc1ccc(Br)cc1
InChIInChI=1S/C13H12BrN3S/c14-11-1-3-12(4-2-11)17-13(18)16-9-10-5-7-15-8-6-10/h1-8H,9H2,(H2,16,17,18)
InChIKeyVASUWBRRBNJSQH-UHFFFAOYSA-N
XLogP3.33
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-(pyridin-4-ylmethyl)thiourea (CID 797268) is 1-(4-bromophenyl)-3-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-(pyridin-4-ylmethyl)thiourea is S=C(NCc1ccncc1)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(pyridin-4-ylmethyl)thiourea?
The InChIKey is VASUWBRRBNJSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3S/c14-11-1-3-12(4-2-11)17-13(18)16-9-10-5-7-15-8-6-10/h1-8H,9H2,(H2,16,17,18).
What are the key properties of 1-(4-bromophenyl)-3-(pyridin-4-ylmethyl)thiourea?
1-(4-bromophenyl)-3-(pyridin-4-ylmethyl)thiourea has a molecular weight of 322.23 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 797268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).