1-[2-(5-bromothiophen-2-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea

C13H14BrN3S2 — CID 3003358

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1cccc(NC(=S)NCCc2ccc(Br)s2)n1
InChIInChI=1S/C13H14BrN3S2/c1-9-3-2-4-12(16-9)17-13(18)15-8-7-10-5-6-11(14)19-10/h2-6H,7-8H2,1H3,(H2,15,16,17,18)
InChIKeyYGJLPLOGYCKNRV-UHFFFAOYSA-N
MW356.31 g/mol
LogP3.74
Rot. Bonds4

About 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea

1-[2-(5-bromothiophen-2-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea (PubChem CID 3003358) has the molecular formula C13H14BrN3S2 and a molecular weight of 356.31 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
PubChem CID3003358
Molecular FormulaC13H14BrN3S2
Molecular Weight356.31 g/mol
Exact Mass354.98
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1cccc(NC(=S)NCCc2ccc(Br)s2)n1
InChIInChI=1S/C13H14BrN3S2/c1-9-3-2-4-12(16-9)17-13(18)15-8-7-10-5-6-11(14)19-10/h2-6H,7-8H2,1H3,(H2,15,16,17,18)
InChIKeyYGJLPLOGYCKNRV-UHFFFAOYSA-N
XLogP3.74
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-Bromopyridin-2-yl)-3-(2-thiophen-2-ylethyl)thiourea
CID 3002121
5-bromo-N-(6-methyl-2-pyridinyl)-2-thiophenesulfonamide
CID 894180
N-[(5-bromo-6-methylpyridin-2-yl)carbamothioyl]thiophene-2-carboxamide
CID 3448846
4-N-propyl-6-thiophen-2-ylpyrimidine-2,4-diamine
CID 44392262
1-(6-methyl-2-pyridinyl)-N-(1-thiophen-2-ylethyl)piperidin-4-amine
CID 84587964
1-[2-(5-Bromo-2-thienyl)ethyl]-3-(2-pyridyl)thiourea
CID 3003356
N-(1-thiophen-2-ylethyl)-6-(trifluoromethyl)pyridin-2-amine
CID 61778092
N-(2-thiophen-2-ylethyl)-6-(trifluoromethyl)pyridin-2-amine
CID 61778731
1-[2-(5-Bromo-2-thienyl)ethyl]-3-(5-methyl-2-pyridyl)thiourea
CID 3003354
1-[2-(5-Bromo-2-thienyl)ethyl]-3-(5-chloro-2-pyridyl)thiourea
CID 3003355
1-(5-Bromo-2-pyridyl)-3-[2-(5-bromo-2-thienyl)ethyl]thiourea
CID 3003357
1-[2-(5-Bromo-2-thienyl)ethyl]-3-(4,6-dimethyl-2-pyridyl)thiourea
CID 3003359

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea (CID 3003358) is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea is Cc1cccc(NC(=S)NCCc2ccc(Br)s2)n1.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea?
The InChIKey is YGJLPLOGYCKNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S2/c1-9-3-2-4-12(16-9)17-13(18)15-8-7-10-5-6-11(14)19-10/h2-6H,7-8H2,1H3,(H2,15,16,17,18).
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea?
1-[2-(5-bromothiophen-2-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea has a molecular weight of 356.31 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 3003358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).