5-[(3-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide

C11H10BrN3S2 — CID 113320993

IUPAC5-[(3-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(NCc2sccc2Br)cn1
InChIInChI=1S/C11H10BrN3S2/c12-8-3-4-17-10(8)6-14-7-1-2-9(11(13)16)15-5-7/h1-5,14H,6H2,(H2,13,16)
InChIKeyRUURTTXOHHABEC-UHFFFAOYSA-N
MW328.26 g/mol
LogP3.15
Rot. Bonds4

About 5-[(3-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide

5-[(3-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide (PubChem CID 113320993) has the molecular formula C11H10BrN3S2 and a molecular weight of 328.26 g/mol. Its IUPAC name is 5-[(3-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[(3-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide
PubChem CID113320993
Molecular FormulaC11H10BrN3S2
Molecular Weight328.26 g/mol
Exact Mass326.95
IUPAC Name5-[(3-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(NCc2sccc2Br)cn1
InChIInChI=1S/C11H10BrN3S2/c12-8-3-4-17-10(8)6-14-7-1-2-9(11(13)16)15-5-7/h1-5,14H,6H2,(H2,13,16)
InChIKeyRUURTTXOHHABEC-UHFFFAOYSA-N
XLogP3.15
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-ethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 113320991
N-[(3-bromothiophen-2-yl)methyl]-6-nitropyridin-3-amine
CID 78992969
N-[(3-bromothiophen-2-yl)methyl]-4-(1,3-thiazol-2-yl)aniline
CID 115380154
5-[(6-methyl-3-pyridinyl)methylamino]pyridine-2-carbothioamide
CID 115488572
5-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-2-carbothioamide
CID 106399667
5-[(4,5-dimethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 113320967
2-N-[(3-bromothiophen-2-yl)methyl]pyrazine-2,5-diamine
CID 80652753
5-[(4-propan-2-ylphenyl)methylamino]pyridine-2-carbothioamide
CID 115488478
N-[(3-bromothiophen-2-yl)methyl]-3-iodoaniline
CID 63487819
5-bromo-N-[(3-bromothiophen-2-yl)methyl]pyridin-2-amine
CID 78999146
5-[2-(dimethylamino)ethylamino]pyridine-2-carbothioamide
CID 115488045
5-[(3-bromothiophen-2-yl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 78925537

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide?
The IUPAC name of 5-[(3-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide (CID 113320993) is 5-[(3-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[(3-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide?
The canonical SMILES for 5-[(3-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide is NC(=S)c1ccc(NCc2sccc2Br)cn1.
What is the InChIKey of 5-[(3-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide?
The InChIKey is RUURTTXOHHABEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3S2/c12-8-3-4-17-10(8)6-14-7-1-2-9(11(13)16)15-5-7/h1-5,14H,6H2,(H2,13,16).
What are the key properties of 5-[(3-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide?
5-[(3-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide has a molecular weight of 328.26 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 113320993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).