Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-phenylethyl)-

C14H14BrN3S — CID 2429552

IUPAC1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea
SMILESC1=CC=C(C=C1)CCNC(=S)NC2=NC=C(C=C2)Br
InChIInChI=1S/C14H14BrN3S/c15-12-6-7-13(17-10-12)18-14(19)16-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,16,17,18,19)
InChIKeyFKDHVFZSRUETTG-UHFFFAOYSA-N
MW336.25 g/mol
LogP3.40
Rot. Bonds4

About Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-phenylethyl)-

Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-phenylethyl)- (PubChem CID 2429552) has the molecular formula C14H14BrN3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound NameThiourea, N-(5-bromo-2-pyridinyl)-N'-(2-phenylethyl)-
PubChem CID2429552
Molecular FormulaC14H14BrN3S
Molecular Weight336.25 g/mol
Exact Mass335.01
IUPAC Name1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea
SMILESC1=CC=C(C=C1)CCNC(=S)NC2=NC=C(C=C2)Br
InChIInChI=1S/C14H14BrN3S/c15-12-6-7-13(17-10-12)18-14(19)16-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,16,17,18,19)
InChIKeyFKDHVFZSRUETTG-UHFFFAOYSA-N
XLogP3.40
TPSA69.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity282

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Benzylamino)pyridine
CID 23362
2-Pyridinamine, 4-methyl-N-(phenylmethyl)-
CID 83053
Trovirdine
CID 3000870
Nomelidine
CID 5378630
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(2,6-difluorophenyl)ethyl)-
CID 3001078
5-Phenyl-2-pyridinamine
CID 105097
1-Phenyl-3-(2-pyridyl)thiourea
CID 701009
Urea, 1-cyclohexyl-3-(2-pyridyl)-2-thio-
CID 721803
N-(2-Methylphenyl)-N'-(2-pyridinyl)thiourea
CID 686648
Norzimelidine
CID 6437872
Thiourea, N-(5-methyl-2-pyridinyl)-N'-(2-phenylethyl)-
CID 971434
Thiourea, N-(2-(2,6-difluorophenyl)ethyl)-N'-(5-methyl-2-pyridinyl)-
CID 3001122

Frequently Asked Questions

What is the IUPAC name of Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-phenylethyl)-?
The IUPAC name of Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-phenylethyl)- (CID 2429552) is 1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-phenylethyl)-?
The canonical SMILES for Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-phenylethyl)- is C1=CC=C(C=C1)CCNC(=S)NC2=NC=C(C=C2)Br.
What is the InChIKey of Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-phenylethyl)-?
The InChIKey is FKDHVFZSRUETTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3S/c15-12-6-7-13(17-10-12)18-14(19)16-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,16,17,18,19).
What are the key properties of Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-phenylethyl)-?
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-phenylethyl)- has a molecular weight of 336.25 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-phenylethyl)- is sourced from PubChem (CID 2429552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).