6-[(4-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide

C11H10BrN3S2 — CID 64595488

IUPAC6-[(4-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide
SMILESNC(=S)c1cccc(NCc2cc(Br)cs2)n1
InChIInChI=1S/C11H10BrN3S2/c12-7-4-8(17-6-7)5-14-10-3-1-2-9(15-10)11(13)16/h1-4,6H,5H2,(H2,13,16)(H,14,15)
InChIKeyCRTVRSAGDRCYTA-UHFFFAOYSA-N
MW328.26 g/mol
LogP3.15
Rot. Bonds4

About 6-[(4-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide

6-[(4-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide (PubChem CID 64595488) has the molecular formula C11H10BrN3S2 and a molecular weight of 328.26 g/mol. Its IUPAC name is 6-[(4-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name6-[(4-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide
PubChem CID64595488
Molecular FormulaC11H10BrN3S2
Molecular Weight328.26 g/mol
Exact Mass326.95
IUPAC Name6-[(4-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide
SMILESNC(=S)c1cccc(NCc2cc(Br)cs2)n1
InChIInChI=1S/C11H10BrN3S2/c12-7-4-8(17-6-7)5-14-10-3-1-2-9(15-10)11(13)16/h1-4,6H,5H2,(H2,13,16)(H,14,15)
InChIKeyCRTVRSAGDRCYTA-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

6-[(5-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 64595487
6-(thiophen-3-ylmethylamino)pyridine-2-carbothioamide
CID 64594893
6-[(5-methylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 64596062
6-(ethylamino)pyridine-2-carbothioamide
CID 64587628
6-[2-(5-bromothiophen-2-yl)ethylamino]pyridine-2-carbothioamide
CID 106036602
6-[(3-chloro-4-fluorophenyl)methylamino]pyridine-2-carbothioamide
CID 64596457
6-[(2,4-dimethoxyphenyl)methylamino]pyridine-2-carbothioamide
CID 64596075
5-[(4-bromothiophen-2-yl)methylamino]naphthalen-1-ol
CID 43743059
6-(thiophen-3-ylamino)pyridine-2-carbothioamide
CID 66354994
6-[(3-methyl-4-pyridinyl)methylamino]pyridine-2-carbothioamide
CID 114700514
2-[(6-carbamothioyl-2-pyridinyl)amino]ethyl carbamate
CID 83205321
1-N-[(4-bromothiophen-2-yl)methyl]-3-chlorobenzene-1,2-diamine
CID 104834597

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide?
The IUPAC name of 6-[(4-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide (CID 64595488) is 6-[(4-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 6-[(4-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide?
The canonical SMILES for 6-[(4-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide is NC(=S)c1cccc(NCc2cc(Br)cs2)n1.
What is the InChIKey of 6-[(4-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide?
The InChIKey is CRTVRSAGDRCYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3S2/c12-7-4-8(17-6-7)5-14-10-3-1-2-9(15-10)11(13)16/h1-4,6H,5H2,(H2,13,16)(H,14,15).
What are the key properties of 6-[(4-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide?
6-[(4-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 6-[(4-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 64595488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).