1-(5-bromo-2-pyridinyl)-3-(furan-2-ylmethyl)thiourea

C11H10BrN3OS — CID 978178

IUPAC1-(5-bromo-2-pyridinyl)-3-(furan-2-ylmethyl)thiourea
SMILESS=C(NCc1ccco1)Nc1ccc(Br)cn1
InChIInChI=1S/C11H10BrN3OS/c12-8-3-4-10(13-6-8)15-11(17)14-7-9-2-1-5-16-9/h1-6H,7H2,(H2,13,14,15,17)
InChIKeyMOFCVMRLHZQRPA-UHFFFAOYSA-N
MW312.19 g/mol
LogP2.92
Rot. Bonds3

About 1-(5-bromo-2-pyridinyl)-3-(furan-2-ylmethyl)thiourea

1-(5-bromo-2-pyridinyl)-3-(furan-2-ylmethyl)thiourea (PubChem CID 978178) has the molecular formula C11H10BrN3OS and a molecular weight of 312.19 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-(furan-2-ylmethyl)thiourea
PubChem CID978178
Molecular FormulaC11H10BrN3OS
Molecular Weight312.19 g/mol
Exact Mass310.97
IUPAC Name1-(5-bromo-2-pyridinyl)-3-(furan-2-ylmethyl)thiourea
SMILESS=C(NCc1ccco1)Nc1ccc(Br)cn1
InChIInChI=1S/C11H10BrN3OS/c12-8-3-4-10(13-6-8)15-11(17)14-7-9-2-1-5-16-9/h1-6H,7H2,(H2,13,14,15,17)
InChIKeyMOFCVMRLHZQRPA-UHFFFAOYSA-N
XLogP2.92
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-furylmethyl)-4-(2-pyridinyl)-1-piperazinecarbothioamide
CID 970504
N-(2-furylmethyl)-N'-(3-methyl-2-pyridinyl)thiourea
CID 2981748
N-(2-furylmethyl)-N'-(6-methylpyridin-2-yl)thiourea
CID 3342641
N-[(Furan-2-yl)methyl]pyridin-2-amine
CID 252569
N-{[4-(pyridin-2-yl)piperazin-1-yl]carbonothioyl}furan-2-carboxamide
CID 753444
N-[(4-methylpyridin-2-yl)carbamothioyl]furan-2-carboxamide
CID 875154
(E)-3-(furan-2-yl)-N-[(4-methylpyridin-2-yl)carbamothioyl]prop-2-enamide
CID 884653
N-(pyridin-2-ylcarbamothioyl)furan-2-carboxamide
CID 2305909
5-bromo-N-(3-methylpyridin-2-yl)furan-2-carboxamide
CID 5005570
2-(Furan-2-ylmethyl)-1-pyridin-2-ylguanidine;hydrochloride
CID 118730511
2-(Furan-2-ylmethyl)-1-(5-methyl-2-pyridinyl)guanidine;hydrochloride
CID 118730513
1-(5-Chloropyridin-2-yl)-3-(furan-2-ylmethyl)thiourea
CID 970893

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(furan-2-ylmethyl)thiourea (CID 978178) is 1-(5-bromo-2-pyridinyl)-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-(furan-2-ylmethyl)thiourea is S=C(NCc1ccco1)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-(furan-2-ylmethyl)thiourea?
The InChIKey is MOFCVMRLHZQRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3OS/c12-8-3-4-10(13-6-8)15-11(17)14-7-9-2-1-5-16-9/h1-6H,7H2,(H2,13,14,15,17).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-(furan-2-ylmethyl)thiourea?
1-(5-bromo-2-pyridinyl)-3-(furan-2-ylmethyl)thiourea has a molecular weight of 312.19 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 978178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).